(8R,9S,13S,14S)-3-methoxy-13-methyl-2-(3-oxopentyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C24H32O3 — CID 90937716

IUPAC(8R,9S,13S,14S)-3-methoxy-13-methyl-2-(3-oxopentyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCCC(=O)CCc1cc2c(cc1OC)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C24H32O3/c1-4-17(25)7-5-16-13-20-15(14-22(16)27-3)6-8-19-18(20)11-12-24(2)21(19)9-10-23(24)26/h13-14,18-19,21H,4-12H2,1-3H3/t18-,19+,21-,24-/m0/s1
InChIKeyPUFAMCQXYSPKEH-ORVPSHMPSA-N
MW368.52 g/mol
LogP5.03
Rot. Bonds5

About (8R,9S,13S,14S)-3-methoxy-13-methyl-2-(3-oxopentyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3-methoxy-13-methyl-2-(3-oxopentyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 90937716) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-methoxy-13-methyl-2-(3-oxopentyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-methoxy-13-methyl-2-(3-oxopentyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID90937716
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name(8R,9S,13S,14S)-3-methoxy-13-methyl-2-(3-oxopentyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCCC(=O)CCc1cc2c(cc1OC)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C24H32O3/c1-4-17(25)7-5-16-13-20-15(14-22(16)27-3)6-8-19-18(20)11-12-24(2)21(19)9-10-23(24)26/h13-14,18-19,21H,4-12H2,1-3H3/t18-,19+,21-,24-/m0/s1
InChIKeyPUFAMCQXYSPKEH-ORVPSHMPSA-N
XLogP5.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S)-3-methoxy-13-methyl-2-(3-oxopentyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

3-[(13S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 91352331
(8S,9R,13S,14S)-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124837092
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
(8R,9S,13S,14S)-2-hydroxy-13-methyl-3-(trideuteriomethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 169441591
(2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate
CID 168918226
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
(13S,17S)-2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;(13S)-2-ethyl-3-(methoxymethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 158125031
(8R,9S,13S,14S)-3-methoxy-13-methyl-2-[(3,3,10,10-tetramethyl-1,2,5,8-dithiadiazecan-5-yl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 3036006
(8R,9S,13S,14S)-3-(2-methoxyethoxy)-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22983876
(8R,9S,13S,14S)-2-(4-hydroxypentyl)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 91125285
ethyl [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 6949894
2-ethylsulfanyl-13-methyl-3-sulfanylperoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 142116576

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-methoxy-13-methyl-2-(3-oxopentyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-3-methoxy-13-methyl-2-(3-oxopentyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 90937716) is (8R,9S,13S,14S)-3-methoxy-13-methyl-2-(3-oxopentyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-3-methoxy-13-methyl-2-(3-oxopentyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-3-methoxy-13-methyl-2-(3-oxopentyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CCC(=O)CCc1cc2c(cc1OC)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S)-3-methoxy-13-methyl-2-(3-oxopentyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is PUFAMCQXYSPKEH-ORVPSHMPSA-N. The full InChI is InChI=1S/C24H32O3/c1-4-17(25)7-5-16-13-20-15(14-22(16)27-3)6-8-19-18(20)11-12-24(2)21(19)9-10-23(24)26/h13-14,18-19,21H,4-12H2,1-3H3/t18-,19+,21-,24-/m0/s1.
What are the key properties of (8R,9S,13S,14S)-3-methoxy-13-methyl-2-(3-oxopentyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-3-methoxy-13-methyl-2-(3-oxopentyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 368.52 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-methoxy-13-methyl-2-(3-oxopentyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 90937716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).