(4aR,8S,8aS)-7-acetyl-3-chloro-8-ethyl-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one

C19H27ClO2 — CID 89325698

IUPAC(4aR,8S,8aS)-7-acetyl-3-chloro-8-ethyl-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one
SMILESCC[C@@H]1C(C(C)=O)CCC2[C@H]1CCC1=CC(=O)C(Cl)C[C@@]12C
InChIInChI=1S/C19H27ClO2/c1-4-13-14(11(2)21)7-8-16-15(13)6-5-12-9-18(22)17(20)10-19(12,16)3/h9,13-17H,4-8,10H2,1-3H3/t13-,14?,15+,16?,17?,19+/m1/s1
InChIKeyGTCMSIIOPRQSIF-AVNQCFNDSA-N
MW322.88 g/mol
LogP4.55
Rot. Bonds2

About (4aR,8S,8aS)-7-acetyl-3-chloro-8-ethyl-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one

(4aR,8S,8aS)-7-acetyl-3-chloro-8-ethyl-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one (PubChem CID 89325698) has the molecular formula C19H27ClO2 and a molecular weight of 322.88 g/mol. Its IUPAC name is (4aR,8S,8aS)-7-acetyl-3-chloro-8-ethyl-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aR,8S,8aS)-7-acetyl-3-chloro-8-ethyl-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one
PubChem CID89325698
Molecular FormulaC19H27ClO2
Molecular Weight322.88 g/mol
Exact Mass322.17
IUPAC Name(4aR,8S,8aS)-7-acetyl-3-chloro-8-ethyl-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one
SMILESCC[C@@H]1C(C(C)=O)CCC2[C@H]1CCC1=CC(=O)C(Cl)C[C@@]12C
InChIInChI=1S/C19H27ClO2/c1-4-13-14(11(2)21)7-8-16-15(13)6-5-12-9-18(22)17(20)10-19(12,16)3/h9,13-17H,4-8,10H2,1-3H3/t13-,14?,15+,16?,17?,19+/m1/s1
InChIKeyGTCMSIIOPRQSIF-AVNQCFNDSA-N
XLogP4.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride
CID 57025590
(8R,9S,10R,13S,14S,17R)-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54053857
4-bromo-4-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]butanoic acid
CID 57310047
(2R,8R,9S,10R,13R,14R,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11890293
(8R,9S,10R,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22842098
2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 4998366
2-[(10R,13S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoyl chloride
CID 88728329
[(8R,9S,10R,13S,14S,17S)-2-iodo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67781769
(8S,9S,10R,13S,14S,17S)-2-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54345914
[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 154731873
17-acetyl-12-hydroxy-10-methyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 123475004
(8S,9S,10R,13S,14S,17R)-17-acetyl-16-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 148549931

Frequently Asked Questions

What is the IUPAC name of (4aR,8S,8aS)-7-acetyl-3-chloro-8-ethyl-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one?
The IUPAC name of (4aR,8S,8aS)-7-acetyl-3-chloro-8-ethyl-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one (CID 89325698) is (4aR,8S,8aS)-7-acetyl-3-chloro-8-ethyl-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one.
What is the SMILES notation for (4aR,8S,8aS)-7-acetyl-3-chloro-8-ethyl-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one?
The canonical SMILES for (4aR,8S,8aS)-7-acetyl-3-chloro-8-ethyl-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one is CC[C@@H]1C(C(C)=O)CCC2[C@H]1CCC1=CC(=O)C(Cl)C[C@@]12C.
What is the InChIKey of (4aR,8S,8aS)-7-acetyl-3-chloro-8-ethyl-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one?
The InChIKey is GTCMSIIOPRQSIF-AVNQCFNDSA-N. The full InChI is InChI=1S/C19H27ClO2/c1-4-13-14(11(2)21)7-8-16-15(13)6-5-12-9-18(22)17(20)10-19(12,16)3/h9,13-17H,4-8,10H2,1-3H3/t13-,14?,15+,16?,17?,19+/m1/s1.
What are the key properties of (4aR,8S,8aS)-7-acetyl-3-chloro-8-ethyl-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one?
(4aR,8S,8aS)-7-acetyl-3-chloro-8-ethyl-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one has a molecular weight of 322.88 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8S,8aS)-7-acetyl-3-chloro-8-ethyl-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one is sourced from PubChem (CID 89325698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).