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

C22H31ClO — CID 11688818

IUPAC(4aR,4bS,5S,7R,10aS,10bR)-8-chloro-6a-ethyl-5,7-dimethyl-3,4,4a,4b,5,6,7,10,10a,10b,11,12-dodecahydrochrysen-2-one
SMILESCCC12C[C@H](C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC=C(Cl)[C@@H]2C
InChIInChI=1S/C22H31ClO/c1-4-22-12-13(2)21-17-8-6-16(24)11-15(17)5-7-18(21)19(22)9-10-20(23)14(22)3/h10-11,13-14,17-19,21H,4-9,12H2,1-3H3/t13-,14-,17-,18-,19-,21+,22?/m0/s1
InChIKeySFMPITNXAZETBK-LBWZGENDSA-N
MW346.94 g/mol
LogP6.13
Rot. Bonds1

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

(4aR,4bS,5S,7R,10aS,10bR)-8-chloro-6a-ethyl-5,7-dimethyl-3,4,4a,4b,5,6,7,10,10a,10b,11,12-dodecahydrochrysen-2-one (PubChem CID 11688818) has the molecular formula C22H31ClO and a molecular weight of 346.94 g/mol. Its IUPAC name is (4aR,4bS,5S,7R,10aS,10bR)-8-chloro-6a-ethyl-5,7-dimethyl-3,4,4a,4b,5,6,7,10,10a,10b,11,12-dodecahydrochrysen-2-one.

Molecular Properties

Compound Name(4aR,4bS,5S,7R,10aS,10bR)-8-chloro-6a-ethyl-5,7-dimethyl-3,4,4a,4b,5,6,7,10,10a,10b,11,12-dodecahydrochrysen-2-one
PubChem CID11688818
Molecular FormulaC22H31ClO
Molecular Weight346.94 g/mol
Exact Mass346.21
IUPAC Name(4aR,4bS,5S,7R,10aS,10bR)-8-chloro-6a-ethyl-5,7-dimethyl-3,4,4a,4b,5,6,7,10,10a,10b,11,12-dodecahydrochrysen-2-one
SMILESCCC12C[C@H](C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC=C(Cl)[C@@H]2C
InChIInChI=1S/C22H31ClO/c1-4-22-12-13(2)21-17-8-6-16(24)11-15(17)5-7-18(21)19(22)9-10-20(23)14(22)3/h10-11,13-14,17-19,21H,4-9,12H2,1-3H3/t13-,14-,17-,18-,19-,21+,22?/m0/s1
InChIKeySFMPITNXAZETBK-LBWZGENDSA-N
XLogP6.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.94
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

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[(8R,9S,10R,13S,14S,17R)-17-ethyl-11,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
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(8R,9S,10R,11S,13S,14S,17R)-17-ethynyl-17-hydroxy-11,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
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(8S,9S,10R,11S,13S,14S)-13-ethyl-11-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
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(8S,9S,11R,13S,14S)-13-ethyl-11-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 10946592
(11R,13S)-13-ethyl-11-hydroxy-17-methylidene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 122500172
(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
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(8S,9S,10R,11S,13S,14S,17S)-11-chloro-17-(2-chloroethynyl)-13-ethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
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1-chloropentane;11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
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Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,5S,7R,10aS,10bR)-8-chloro-6a-ethyl-5,7-dimethyl-3,4,4a,4b,5,6,7,10,10a,10b,11,12-dodecahydrochrysen-2-one?
The IUPAC name of (4aR,4bS,5S,7R,10aS,10bR)-8-chloro-6a-ethyl-5,7-dimethyl-3,4,4a,4b,5,6,7,10,10a,10b,11,12-dodecahydrochrysen-2-one (CID 11688818) is (4aR,4bS,5S,7R,10aS,10bR)-8-chloro-6a-ethyl-5,7-dimethyl-3,4,4a,4b,5,6,7,10,10a,10b,11,12-dodecahydrochrysen-2-one.
What is the SMILES notation for (4aR,4bS,5S,7R,10aS,10bR)-8-chloro-6a-ethyl-5,7-dimethyl-3,4,4a,4b,5,6,7,10,10a,10b,11,12-dodecahydrochrysen-2-one?
The canonical SMILES for (4aR,4bS,5S,7R,10aS,10bR)-8-chloro-6a-ethyl-5,7-dimethyl-3,4,4a,4b,5,6,7,10,10a,10b,11,12-dodecahydrochrysen-2-one is CCC12C[C@H](C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC=C(Cl)[C@@H]2C.
What is the InChIKey of (4aR,4bS,5S,7R,10aS,10bR)-8-chloro-6a-ethyl-5,7-dimethyl-3,4,4a,4b,5,6,7,10,10a,10b,11,12-dodecahydrochrysen-2-one?
The InChIKey is SFMPITNXAZETBK-LBWZGENDSA-N. The full InChI is InChI=1S/C22H31ClO/c1-4-22-12-13(2)21-17-8-6-16(24)11-15(17)5-7-18(21)19(22)9-10-20(23)14(22)3/h10-11,13-14,17-19,21H,4-9,12H2,1-3H3/t13-,14-,17-,18-,19-,21+,22?/m0/s1.
What are the key properties of (4aR,4bS,5S,7R,10aS,10bR)-8-chloro-6a-ethyl-5,7-dimethyl-3,4,4a,4b,5,6,7,10,10a,10b,11,12-dodecahydrochrysen-2-one?
(4aR,4bS,5S,7R,10aS,10bR)-8-chloro-6a-ethyl-5,7-dimethyl-3,4,4a,4b,5,6,7,10,10a,10b,11,12-dodecahydrochrysen-2-one has a molecular weight of 346.94 g/mol, XLogP of 6.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,5S,7R,10aS,10bR)-8-chloro-6a-ethyl-5,7-dimethyl-3,4,4a,4b,5,6,7,10,10a,10b,11,12-dodecahydrochrysen-2-one is sourced from PubChem (CID 11688818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).