Mrv1652305142123162D
48 54 0 0 1 0 999 V2000
5.3510 -4.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9654 -4.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3130 -0.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9711 -0.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2334 1.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9049 3.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9605 -3.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3685 -2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8145 0.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9040 -0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1192 -0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0391 -1.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5086 1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9574 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7590 -4.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6772 0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5447 -1.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7447 -0.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1786 1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9192 -0.6887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2681 0.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9247 0.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4054 1.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7701 -1.8727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1447 -1.4823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7696 1.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7708 1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7236 -0.5249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2930 1.1765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5701 -2.0743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3808 0.1560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3154 -0.1257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8591 0.5489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6610 -0.2472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.3159 2.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6486 -0.3032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1955 -2.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9069 2.4637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5758 2.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0261 -0.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1040 0.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4271 2.5992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4950 0.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3701 -2.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9964 1.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3447 -1.2807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 -1.6711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9383 -1.2568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
15 1 1 0 0 0 0
15 2 1 0 0 0 0
15 7 2 0 0 0 0
16 3 1 0 0 0 0
16 9 2 0 0 0 0
16 10 1 0 0 0 0
17 11 2 0 0 0 0
18 12 2 0 0 0 0
18 17 1 0 0 0 0
19 9 1 0 0 0 0
20 11 1 0 0 0 0
21 10 2 0 0 0 0
22 13 2 0 0 0 0
23 19 2 0 0 0 0
23 21 1 0 0 0 0
24 17 1 0 0 0 0
25 20 1 0 0 0 0
26 23 1 0 0 0 0
28 4 1 1 0 0 0
28 12 1 0 0 0 0
28 14 1 0 0 0 0
29 13 1 0 0 0 0
29 14 1 0 0 0 0
29 27 1 1 0 0 0
30 8 1 1 0 0 0
30 24 1 0 0 0 0
30 25 1 0 0 0 0
31 22 1 0 0 0 0
31 28 1 0 0 0 0
32 18 1 0 0 0 0
32 31 1 0 0 0 0
33 29 1 0 0 0 0
33 32 1 0 0 0 0
31 34 1 6 0 0 0
35 19 1 0 0 0 0
20 36 1 1 0 0 0
24 37 1 6 0 0 0
38 26 2 0 0 0 0
39 27 2 0 0 0 0
32 40 1 6 0 0 0
41 5 1 0 0 0 0
41 22 1 0 0 0 0
42 6 1 0 0 0 0
42 27 1 0 0 0 0
43 21 1 0 0 0 0
33 43 1 6 0 0 0
44 25 1 0 0 0 0
44 30 1 0 0 0 0
45 26 1 0 0 0 0
45 33 1 0 0 0 0
20 46 1 1 0 0 0
24 47 1 1 0 0 0
25 48 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0003154
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12O[C@]1(CC=C(C)C)[C@]([H])(O)C(=C[C@]2([H])O)C1=C[C@@]2(C)C[C@@]3(C=C(OC)[C@@]2(Cl)[C@@]1(O)[C@]31OC(=O)C2=C(O)C=C(C)C=C2O1)C(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C33H35ClO11/c1-15(2)7-8-30-24(37)17(11-20(36)25(30)44-30)18-12-28(4)14-29(27(39)42-6)13-22(41-5)31(28,34)32(18,40)33(29)43-21-10-16(3)9-19(35)23(21)26(38)45-33/h7,9-13,20,24-25,35-37,40H,8,14H2,1-6H3/t20-,24+,25-,28-,29-,30+,31-,32+,33+/m0/s1
> <INCHI_KEY>
YSIJCTYIYPFVHE-NOIYWPFKSA-N
> <FORMULA>
C33H35ClO11
> <MOLECULAR_WEIGHT>
643.08
> <EXACT_MASS>
642.1867896
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
80
> <JCHEM_AVERAGE_POLARIZABILITY>
63.7366243981517
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (1'S,2R,3'S,6'R,7'S)-7'-chloro-4'-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3',5-dihydroxy-8'-methoxy-6',7-dimethyl-4-oxo-4H-spiro[1,3-benzodioxine-2,2'-tricyclo[4.3.1.0^{3,7}]decane]-4',8'-diene-1'-carboxylate
> <ALOGPS_LOGP>
2.62
> <JCHEM_LOGP>
3.3300656753333335
> <ALOGPS_LOGS>
-4.26
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.194807324317113
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.784903991367669
> <JCHEM_PKA_STRONGEST_BASIC>
-3.373813665099739
> <JCHEM_POLAR_SURFACE_AREA>
164.50999999999996
> <JCHEM_REFRACTIVITY>
161.85630000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.54e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (1'S,2R,3'S,6'R,7'S)-7'-chloro-4'-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3',5-dihydroxy-8'-methoxy-6',7-dimethyl-4-oxospiro[1,3-benzodioxine-2,2'-tricyclo[4.3.1.0^{3,7}]decane]-4',8'-diene-1'-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$