CID 102223187

C40H36FNO3S — CID 102223187

IUPAC—
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@]1(C2=O)[C@@H](c2ccccc2F)C2CSCN2[C@@]12C(=O)c1cccc3cccc2c13
InChIInChI=1S/C40H36FNO3S/c1-38-17-16-26-25-15-13-24(43)18-23(25)12-14-27(26)31(38)19-39(37(38)45)35(28-8-2-3-11-32(28)41)33-20-46-21-42(33)40(39)30-10-5-7-22-6-4-9-29(34(22)30)36(40)44/h2-11,13,15,18,26-27,31,33,35,43H,12,14,16-17,19-21H2,1H3/t26-,27-,31+,33?,35+,38+,39+,40+/m1/s1
InChIKeyOLHBZFYHBJDKRA-ZHYALUAFSA-N
MW629.80 g/mol
LogP7.97
Rot. Bonds1

About CID 102223187

CID 102223187 (PubChem CID 102223187) has the molecular formula C40H36FNO3S and a molecular weight of 629.80 g/mol.

Molecular Properties

Compound NameCID 102223187
PubChem CID102223187
Molecular FormulaC40H36FNO3S
Molecular Weight629.80 g/mol
Exact Mass629.24
IUPAC Name—
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@]1(C2=O)[C@@H](c2ccccc2F)C2CSCN2[C@@]12C(=O)c1cccc3cccc2c13
InChIInChI=1S/C40H36FNO3S/c1-38-17-16-26-25-15-13-24(43)18-23(25)12-14-27(26)31(38)19-39(37(38)45)35(28-8-2-3-11-32(28)41)33-20-46-21-42(33)40(39)30-10-5-7-22-6-4-9-29(34(22)30)36(40)44/h2-11,13,15,18,26-27,31,33,35,43H,12,14,16-17,19-21H2,1H3/t26-,27-,31+,33?,35+,38+,39+,40+/m1/s1
InChIKeyOLHBZFYHBJDKRA-ZHYALUAFSA-N
XLogP7.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 132555016
CID 132555016
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CID 22967916
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
CID 71740930
CID 71740930
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(8S)-15-hydroxy-8-methyltetracyclo[9.8.0.02,8.012,17]nonadeca-12(17),13,15-trien-7-one
CID 58592182
(8R,9S,13S,14R,17Z)-17-[(Z)-benzylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 124765085
(8R,9S,13S,14S,17Z)-17-[(Z)-benzylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 29057063
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
disodium;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;sulfate
CID 67173309
(8S,9S,13S,14S)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11873009
(8S,9R,13R,14S,17Z)-17-[(Z)-(3-fluorophenyl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11895813

Frequently Asked Questions

What is the IUPAC name of CID 102223187?
The IUPAC name of CID 102223187 (CID 102223187) is not available.
What is the SMILES notation for CID 102223187?
The canonical SMILES for CID 102223187 is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@]1(C2=O)[C@@H](c2ccccc2F)C2CSCN2[C@@]12C(=O)c1cccc3cccc2c13.
What is the InChIKey of CID 102223187?
The InChIKey is OLHBZFYHBJDKRA-ZHYALUAFSA-N. The full InChI is InChI=1S/C40H36FNO3S/c1-38-17-16-26-25-15-13-24(43)18-23(25)12-14-27(26)31(38)19-39(37(38)45)35(28-8-2-3-11-32(28)41)33-20-46-21-42(33)40(39)30-10-5-7-22-6-4-9-29(34(22)30)36(40)44/h2-11,13,15,18,26-27,31,33,35,43H,12,14,16-17,19-21H2,1H3/t26-,27-,31+,33?,35+,38+,39+,40+/m1/s1.
What are the key properties of CID 102223187?
CID 102223187 has a molecular weight of 629.80 g/mol, XLogP of 7.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102223187 is sourced from PubChem (CID 102223187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).