Mrv1652305152110292D
31 35 0 0 1 0 999 V2000
6.8599 1.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7415 0.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6977 0.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4460 -0.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2649 1.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8618 -0.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9331 -0.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1387 0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8891 1.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0770 1.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4810 -0.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6371 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9732 1.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8250 0.1940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2930 -0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 0.4849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8847 1.0897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3534 0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1912 1.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1691 0.6791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3136 0.1305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5450 0.9700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7329 1.1155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5731 -1.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3718 1.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7806 2.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6375 0.7521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0225 1.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3571 0.8246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8685 0.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9257 0.2657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
8 6 1 0 0 0 0
10 9 1 0 0 0 0
14 12 1 0 0 0 0
15 11 1 0 0 0 0
15 14 1 0 0 0 0
16 11 1 0 0 0 0
17 13 1 0 0 0 0
19 1 1 0 0 0 0
19 2 1 0 0 0 0
20 3 1 6 0 0 0
20 9 1 6 0 0 0
20 12 1 0 0 0 0
17 20 1 6 0 0 0
21 4 1 1 0 0 0
21 7 1 0 0 0 0
21 16 1 0 0 0 0
21 18 1 0 0 0 0
22 5 1 1 0 0 0
22 10 1 0 0 0 0
22 14 1 0 0 0 0
23 8 1 0 0 0 0
23 16 1 0 0 0 0
23 22 1 0 0 0 0
24 15 2 0 0 0 0
25 18 2 0 0 0 0
26 13 1 0 0 0 0
26 19 1 0 0 0 0
27 17 1 0 0 0 0
27 19 1 0 0 0 0
28 18 1 0 0 0 0
23 28 1 6 0 0 0
14 29 1 6 0 0 0
16 30 1 6 0 0 0
17 31 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0018277
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(COC(C)(C)O1)[C@]1(C)CC[C@]2(C)[C@@]([H])(C1)C(=O)C[C@@]1([H])[C@]3(C)CCC[C@]21OC3=O
> <INCHI_IDENTIFIER>
InChI=1S/C23H34O5/c1-19(2)26-13-17(27-19)20(3)9-10-22(5)14(12-20)15(24)11-16-21(4)7-6-8-23(16,22)28-18(21)25/h14,16-17H,6-13H2,1-5H3/t14-,16-,17-,20+,21-,22+,23+/m0/s1
> <INCHI_KEY>
ZPFFGPITQXYMAE-AJFOSQHKSA-N
> <FORMULA>
C23H34O5
> <MOLECULAR_WEIGHT>
390.52
> <EXACT_MASS>
390.240624195
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
62
> <JCHEM_AVERAGE_POLARIZABILITY>
43.532676661915346
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2R,5R,7R,10S,11S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.0^{1,10}.0^{2,7}]hexadecane-8,16-dione
> <ALOGPS_LOGP>
3.40
> <JCHEM_LOGP>
3.783376444999998
> <ALOGPS_LOGS>
-5.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.34056835615065
> <JCHEM_PKA_STRONGEST_BASIC>
-4.059757669172811
> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001
> <JCHEM_REFRACTIVITY>
103.4101
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.68e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,7R,10S,11S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.0^{1,10}.0^{2,7}]hexadecane-8,16-dione
> <JCHEM_VEBER_RULE>
0
$$$$