(4aR,4bS,6aS,7R,10aS,10bR,11R)-8-chloro-7-ethyl-7-hydroxy-6a,11-dimethyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one

C22H31ClO2 — CID 11682052

IUPAC(4aR,4bS,6aS,7R,10aS,10bR,11R)-8-chloro-7-ethyl-7-hydroxy-6a,11-dimethyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one
SMILESCC[C@]1(O)C(Cl)=CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@H]1CCC(=O)C=C1C[C@H]3C
InChIInChI=1S/C22H31ClO2/c1-4-22(25)19(23)8-7-18-20-13(2)11-14-12-15(24)5-6-16(14)17(20)9-10-21(18,22)3/h8,12-13,16-18,20,25H,4-7,9-11H2,1-3H3/t13-,16+,17-,18+,20-,21+,22+/m1/s1
InChIKeyCUNIIXFVKPEGCY-MHMFLHJCSA-N
MW362.94 g/mol
LogP5.25
Rot. Bonds1

About (4aR,4bS,6aS,7R,10aS,10bR,11R)-8-chloro-7-ethyl-7-hydroxy-6a,11-dimethyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one

(4aR,4bS,6aS,7R,10aS,10bR,11R)-8-chloro-7-ethyl-7-hydroxy-6a,11-dimethyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one (PubChem CID 11682052) has the molecular formula C22H31ClO2 and a molecular weight of 362.94 g/mol. Its IUPAC name is (4aR,4bS,6aS,7R,10aS,10bR,11R)-8-chloro-7-ethyl-7-hydroxy-6a,11-dimethyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one.

Molecular Properties

Compound Name(4aR,4bS,6aS,7R,10aS,10bR,11R)-8-chloro-7-ethyl-7-hydroxy-6a,11-dimethyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one
PubChem CID11682052
Molecular FormulaC22H31ClO2
Molecular Weight362.94 g/mol
Exact Mass362.20
IUPAC Name(4aR,4bS,6aS,7R,10aS,10bR,11R)-8-chloro-7-ethyl-7-hydroxy-6a,11-dimethyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one
SMILESCC[C@]1(O)C(Cl)=CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@H]1CCC(=O)C=C1C[C@H]3C
InChIInChI=1S/C22H31ClO2/c1-4-22(25)19(23)8-7-18-20-13(2)11-14-12-15(24)5-6-16(14)17(20)9-10-21(18,22)3/h8,12-13,16-18,20,25H,4-7,9-11H2,1-3H3/t13-,16+,17-,18+,20-,21+,22+/m1/s1
InChIKeyCUNIIXFVKPEGCY-MHMFLHJCSA-N
XLogP5.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.94
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,4bS,6aS,7R,10aS,10bR,11R)-8-chloro-7-ethyl-7-hydroxy-6a,11-dimethyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one with MolForge

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Related Compounds

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(Z)-3-[(7S,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enoic acid
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[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
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(17R)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
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CID 66844534

Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,6aS,7R,10aS,10bR,11R)-8-chloro-7-ethyl-7-hydroxy-6a,11-dimethyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one?
The IUPAC name of (4aR,4bS,6aS,7R,10aS,10bR,11R)-8-chloro-7-ethyl-7-hydroxy-6a,11-dimethyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one (CID 11682052) is (4aR,4bS,6aS,7R,10aS,10bR,11R)-8-chloro-7-ethyl-7-hydroxy-6a,11-dimethyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one.
What is the SMILES notation for (4aR,4bS,6aS,7R,10aS,10bR,11R)-8-chloro-7-ethyl-7-hydroxy-6a,11-dimethyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one?
The canonical SMILES for (4aR,4bS,6aS,7R,10aS,10bR,11R)-8-chloro-7-ethyl-7-hydroxy-6a,11-dimethyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one is CC[C@]1(O)C(Cl)=CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@H]1CCC(=O)C=C1C[C@H]3C.
What is the InChIKey of (4aR,4bS,6aS,7R,10aS,10bR,11R)-8-chloro-7-ethyl-7-hydroxy-6a,11-dimethyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one?
The InChIKey is CUNIIXFVKPEGCY-MHMFLHJCSA-N. The full InChI is InChI=1S/C22H31ClO2/c1-4-22(25)19(23)8-7-18-20-13(2)11-14-12-15(24)5-6-16(14)17(20)9-10-21(18,22)3/h8,12-13,16-18,20,25H,4-7,9-11H2,1-3H3/t13-,16+,17-,18+,20-,21+,22+/m1/s1.
What are the key properties of (4aR,4bS,6aS,7R,10aS,10bR,11R)-8-chloro-7-ethyl-7-hydroxy-6a,11-dimethyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one?
(4aR,4bS,6aS,7R,10aS,10bR,11R)-8-chloro-7-ethyl-7-hydroxy-6a,11-dimethyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one has a molecular weight of 362.94 g/mol, XLogP of 5.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,6aS,7R,10aS,10bR,11R)-8-chloro-7-ethyl-7-hydroxy-6a,11-dimethyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one is sourced from PubChem (CID 11682052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).