Mrv1652305041800172D
34 37 0 0 0 0 999 V2000
10000.3421 9997.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.340010001.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.0597 9997.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.2016 9997.3033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9998.2016 9999.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.9142 9998.5503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9999.627010001.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.3400 9998.5503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9999.6270 9999.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9997.4883 9999.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.7738 9998.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.7738 9998.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.4883 9997.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.2001 9998.9568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9998.2001 9998.1317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9998.9147 9997.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.6292 9998.1317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9999.627510000.6159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9998.913010000.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.9130 9999.3783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9999.6275 9998.9658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10000.342010000.2032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10000.3420 9999.3783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10001.1266 9999.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.6115 9999.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.126610000.4583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10001.126610001.2832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10001.842310001.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.555910001.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.271610001.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.985110001.2832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.271610002.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.412910001.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.842310000.8708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
12 3 2 0 0 0 0
17 1 1 6 0 0 0
10 14 1 0 0 0 0
13 15 1 0 0 0 0
15 4 1 1 0 0 0
14 5 1 1 0 0 0
18 7 1 6 0 0 0
20 14 1 0 0 0 0
17 21 1 0 0 0 0
20 6 1 6 0 0 0
21 9 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
26 27 1 0 0 0 0
26 34 1 6 0 0 0
27 28 1 0 0 0 0
27 33 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
26 22 1 0 0 0 0
26 25 1 0 0 0 0
18 22 1 0 0 0 0
21 23 1 0 0 0 0
22 2 1 1 0 0 0
23 8 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0048061
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
> <INCHI_KEY>
OEKUSRBIIZNLHZ-DJDNIQJZSA-N
> <FORMULA>
C24H38O5
> <MOLECULAR_WEIGHT>
406.563
> <EXACT_MASS>
406.271924324
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
67
> <JCHEM_AVERAGE_POLARIZABILITY>
46.231220075041904
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
> <ALOGPS_LOGP>
2.24
> <JCHEM_LOGP>
2.6899952583333335
> <ALOGPS_LOGS>
-4.00
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
19.98667664437422
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475012039836772
> <JCHEM_PKA_STRONGEST_BASIC>
-0.1783984748465538
> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001
> <JCHEM_REFRACTIVITY>
109.76119999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.10e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$