(8R,9S,13S)-3-methoxy-13-methyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

C19H22O2 — CID 10869758

IUPAC(8R,9S,13S)-3-methoxy-13-methyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1ccc2c(c1)CC[C@H]1C3=CCC(=O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C19H22O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6-7,11,15-16H,3,5,8-10H2,1-2H3/t15-,16-,19+/m1/s1
InChIKeyWEWXXSIRDWKSJS-MDZRGWNJSA-N
MW282.38 g/mol
LogP4.04
Rot. Bonds1

About (8R,9S,13S)-3-methoxy-13-methyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S)-3-methoxy-13-methyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 10869758) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is (8R,9S,13S)-3-methoxy-13-methyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S)-3-methoxy-13-methyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID10869758
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name(8R,9S,13S)-3-methoxy-13-methyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1ccc2c(c1)CC[C@H]1C3=CCC(=O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C19H22O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6-7,11,15-16H,3,5,8-10H2,1-2H3/t15-,16-,19+/m1/s1
InChIKeyWEWXXSIRDWKSJS-MDZRGWNJSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R,9R)-16-methoxy-5-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,13(18),14,16-tetraen-8-one
CID 59086439
(13S)-3-methoxy-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54575269
6-methoxy-2a,3,4,8b-tetrahydro-1H-naphtho[1,2-b]azet-2-one
CID 66350309
(4aR,4bR,10bS,12aS)-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[1,2-h]isothiochromen-1-one
CID 165366984
methyl (1E,2S,4aR,10aR)-7-methoxy-1-(2-methoxy-2-oxoethylidene)-2-methyl-3,4,4a,9,10,10a-hexahydrophenanthrene-2-carboxylate
CID 35580927
[(1R,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-2,11(16),12,14-tetraenyl]oxy-trimethylsilane
CID 68822952
(3R)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 70991557
(1R,2R,3R,5R,6R,7S,10S)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 14339044
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
(1R,2S,5S,6R,9S,12S)-5-hydroxy-16-methoxy-5,9-dimethylpentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-trien-8-one
CID 10594293
(1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one
CID 10806806
(8R,9S,13S,14S,15R)-15-(3-aminopropyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 67523059

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S)-3-methoxy-13-methyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S)-3-methoxy-13-methyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one (CID 10869758) is (8R,9S,13S)-3-methoxy-13-methyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S)-3-methoxy-13-methyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S)-3-methoxy-13-methyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one is COc1ccc2c(c1)CC[C@H]1C3=CCC(=O)[C@@]3(C)CC[C@H]21.
What is the InChIKey of (8R,9S,13S)-3-methoxy-13-methyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is WEWXXSIRDWKSJS-MDZRGWNJSA-N. The full InChI is InChI=1S/C19H22O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6-7,11,15-16H,3,5,8-10H2,1-2H3/t15-,16-,19+/m1/s1.
What are the key properties of (8R,9S,13S)-3-methoxy-13-methyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S)-3-methoxy-13-methyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 282.38 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S)-3-methoxy-13-methyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 10869758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).