(4aR,4bS,6aS,7S,10aS,10bR)-8-chloro-7-hydroxy-7-(hydroxymethyl)-4a,6a-dimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one

C21H29ClO3 — CID 11595727

IUPAC(4aR,4bS,6aS,7S,10aS,10bR)-8-chloro-7-hydroxy-7-(hydroxymethyl)-4a,6a-dimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC=C(Cl)[C@@]2(O)CO
InChIInChI=1S/C21H29ClO3/c1-19-9-7-14(24)11-13(19)3-4-15-16(19)8-10-20(2)17(15)5-6-18(22)21(20,25)12-23/h6,11,15-17,23,25H,3-5,7-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
InChIKeyNKCYWULWZSTAQP-OBQKJFGGSA-N
MW364.91 g/mol
LogP3.97
Rot. Bonds1

About (4aR,4bS,6aS,7S,10aS,10bR)-8-chloro-7-hydroxy-7-(hydroxymethyl)-4a,6a-dimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one

(4aR,4bS,6aS,7S,10aS,10bR)-8-chloro-7-hydroxy-7-(hydroxymethyl)-4a,6a-dimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one (PubChem CID 11595727) has the molecular formula C21H29ClO3 and a molecular weight of 364.91 g/mol. Its IUPAC name is (4aR,4bS,6aS,7S,10aS,10bR)-8-chloro-7-hydroxy-7-(hydroxymethyl)-4a,6a-dimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one.

Molecular Properties

Compound Name(4aR,4bS,6aS,7S,10aS,10bR)-8-chloro-7-hydroxy-7-(hydroxymethyl)-4a,6a-dimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one
PubChem CID11595727
Molecular FormulaC21H29ClO3
Molecular Weight364.91 g/mol
Exact Mass364.18
IUPAC Name(4aR,4bS,6aS,7S,10aS,10bR)-8-chloro-7-hydroxy-7-(hydroxymethyl)-4a,6a-dimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC=C(Cl)[C@@]2(O)CO
InChIInChI=1S/C21H29ClO3/c1-19-9-7-14(24)11-13(19)3-4-15-16(19)8-10-20(2)17(15)5-6-18(22)21(20,25)12-23/h6,11,15-17,23,25H,3-5,7-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
InChIKeyNKCYWULWZSTAQP-OBQKJFGGSA-N
XLogP3.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.91
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aR,4bS,6aS,7S,10aS,10bR)-8-chloro-7-hydroxy-7-(hydroxymethyl)-4a,6a-dimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one with MolForge

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Related Compounds

(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
(4aR,4bS,6aS,7S,10aS,10bR,11R)-8-chloro-7-(chloromethyl)-7-hydroxy-4a,6a,11-trimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one
CID 11682704
17-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53461854
(8R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53477676
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 11809569
(8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 163028332
(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124898787
2-[(8S,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile
CID 11914685
17-ethyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 18331155
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 172874037
(2'R,8R,9S,10R,13S,14S,17R)-2'-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
CID 10448380
(17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 89166085

Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,6aS,7S,10aS,10bR)-8-chloro-7-hydroxy-7-(hydroxymethyl)-4a,6a-dimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one?
The IUPAC name of (4aR,4bS,6aS,7S,10aS,10bR)-8-chloro-7-hydroxy-7-(hydroxymethyl)-4a,6a-dimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one (CID 11595727) is (4aR,4bS,6aS,7S,10aS,10bR)-8-chloro-7-hydroxy-7-(hydroxymethyl)-4a,6a-dimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one.
What is the SMILES notation for (4aR,4bS,6aS,7S,10aS,10bR)-8-chloro-7-hydroxy-7-(hydroxymethyl)-4a,6a-dimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one?
The canonical SMILES for (4aR,4bS,6aS,7S,10aS,10bR)-8-chloro-7-hydroxy-7-(hydroxymethyl)-4a,6a-dimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC=C(Cl)[C@@]2(O)CO.
What is the InChIKey of (4aR,4bS,6aS,7S,10aS,10bR)-8-chloro-7-hydroxy-7-(hydroxymethyl)-4a,6a-dimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one?
The InChIKey is NKCYWULWZSTAQP-OBQKJFGGSA-N. The full InChI is InChI=1S/C21H29ClO3/c1-19-9-7-14(24)11-13(19)3-4-15-16(19)8-10-20(2)17(15)5-6-18(22)21(20,25)12-23/h6,11,15-17,23,25H,3-5,7-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1.
What are the key properties of (4aR,4bS,6aS,7S,10aS,10bR)-8-chloro-7-hydroxy-7-(hydroxymethyl)-4a,6a-dimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one?
(4aR,4bS,6aS,7S,10aS,10bR)-8-chloro-7-hydroxy-7-(hydroxymethyl)-4a,6a-dimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one has a molecular weight of 364.91 g/mol, XLogP of 3.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,6aS,7S,10aS,10bR)-8-chloro-7-hydroxy-7-(hydroxymethyl)-4a,6a-dimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one is sourced from PubChem (CID 11595727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).