(4aS,4bR,10bS,12aS)-9-chloro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one

C19H23ClO2 — CID 11587774

IUPAC(4aS,4bR,10bS,12aS)-9-chloro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
SMILESC[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1CCCC2=O
InChIInChI=1S/C19H23ClO2/c1-19-8-7-12-13(15(19)3-2-4-18(19)22)6-5-11-9-17(21)16(20)10-14(11)12/h9-10,12-13,15,21H,2-8H2,1H3/t12-,13+,15-,19-/m0/s1
InChIKeyJPMPZOSFYWJSOX-QPWUGHHJSA-N
MW318.84 g/mol
LogP4.86
Rot. Bonds

About (4aS,4bR,10bS,12aS)-9-chloro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one

(4aS,4bR,10bS,12aS)-9-chloro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one (PubChem CID 11587774) has the molecular formula C19H23ClO2 and a molecular weight of 318.84 g/mol. Its IUPAC name is (4aS,4bR,10bS,12aS)-9-chloro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one.

Molecular Properties

Compound Name(4aS,4bR,10bS,12aS)-9-chloro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
PubChem CID11587774
Molecular FormulaC19H23ClO2
Molecular Weight318.84 g/mol
Exact Mass318.14
IUPAC Name(4aS,4bR,10bS,12aS)-9-chloro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
SMILESC[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1CCCC2=O
InChIInChI=1S/C19H23ClO2/c1-19-8-7-12-13(15(19)3-2-4-18(19)22)6-5-11-9-17(21)16(20)10-14(11)12/h9-10,12-13,15,21H,2-8H2,1H3/t12-,13+,15-,19-/m0/s1
InChIKeyJPMPZOSFYWJSOX-QPWUGHHJSA-N
XLogP4.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.84
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,4bR,10bS,12aS)-9-chloro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ChloroEMATE
CID 9952001
2-Chloroestrone
CID 11493223
2-Chloroestradiol
CID 67343
D-Homoestrone
CID 11196876
(8R,9S,13S,14S,16S)-2-chloro-16-fluoro-3-hydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one
CID 11515312
(8R,9S,13S,14S)-2-chloro-13-ethyl-3-hydroxy-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one
CID 11573293
(8R,9S,13S,14S,16R)-2-chloro-16-fluoro-3-hydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one
CID 11716781
(2R,4bR,10bS,12aS)-9-chloro-2-fluoro-8-hydroxy-12a-methyl-2,3,4,4a,5,6,10b,11,12,12a-decahydrochrysen-1(4bH)-one
CID 11616990
(2S,4bR,10bS,12aS)-9-chloro-2-fluoro-8-hydroxy-12a-methyl-2,3,4,4a,5,6,10b,11,12,12a-decahydrochrysen-1(4bH)-one
CID 11717031
(4aR,4bR,10bR,12aR)-9-hydroxy-1,1,4a,10b-tetramethyl-3,4,4b,5,6,11,12,12a-octahydrochrysen-2-one
CID 122184963
(8R,9S,13S,14S)-4-(4-chlorophenyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 134131063
(8R,9S,13S,14S)-2-(4-chlorophenyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145975641

Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,10bS,12aS)-9-chloro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
The IUPAC name of (4aS,4bR,10bS,12aS)-9-chloro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one (CID 11587774) is (4aS,4bR,10bS,12aS)-9-chloro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one.
What is the SMILES notation for (4aS,4bR,10bS,12aS)-9-chloro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
The canonical SMILES for (4aS,4bR,10bS,12aS)-9-chloro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one is C[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1CCCC2=O.
What is the InChIKey of (4aS,4bR,10bS,12aS)-9-chloro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
The InChIKey is JPMPZOSFYWJSOX-QPWUGHHJSA-N. The full InChI is InChI=1S/C19H23ClO2/c1-19-8-7-12-13(15(19)3-2-4-18(19)22)6-5-11-9-17(21)16(20)10-14(11)12/h9-10,12-13,15,21H,2-8H2,1H3/t12-,13+,15-,19-/m0/s1.
What are the key properties of (4aS,4bR,10bS,12aS)-9-chloro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
(4aS,4bR,10bS,12aS)-9-chloro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one has a molecular weight of 318.84 g/mol, XLogP of 4.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,10bS,12aS)-9-chloro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one is sourced from PubChem (CID 11587774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).