methyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate

C23H30O3 — CID 159446750

IUPACmethyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate
SMILESCOC(=O)CCC1CC(=O)[C@@]2(C)CCC3c4ccc(C)cc4CCC3C12
InChIInChI=1S/C23H30O3/c1-14-4-7-17-15(12-14)5-8-19-18(17)10-11-23(2)20(24)13-16(22(19)23)6-9-21(25)26-3/h4,7,12,16,18-19,22H,5-6,8-11,13H2,1-3H3/t16?,18?,19?,22?,23-/m1/s1
InChIKeyJGJCSLSCXROUMR-ZQPWAVPGSA-N
MW354.49 g/mol
LogP4.60
Rot. Bonds3

About methyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate

methyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate (PubChem CID 159446750) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is methyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate
PubChem CID159446750
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Namemethyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate
SMILESCOC(=O)CCC1CC(=O)[C@@]2(C)CCC3c4ccc(C)cc4CCC3C12
InChIInChI=1S/C23H30O3/c1-14-4-7-17-15(12-14)5-8-19-18(17)10-11-23(2)20(24)13-16(22(19)23)6-9-21(25)26-3/h4,7,12,16,18-19,22H,5-6,8-11,13H2,1-3H3/t16?,18?,19?,22?,23-/m1/s1
InChIKeyJGJCSLSCXROUMR-ZQPWAVPGSA-N
XLogP4.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate with MolForge

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Related Compounds

3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 144765022
methyl 4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate
CID 66859868
N-cyclohexyl-3-[(9S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide
CID 143047614
3-[(13S,15R)-3-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide
CID 137355377
(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
propan-2-yl 6-[(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanoate
CID 66623821
N-[(4-chlorophenyl)methyl]-3-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanamide
CID 72627310
sodium;hydride;4-[[(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 175061473
(8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 71067280
[(8R,9S,13S,14S,15R)-15-[3-(diethylamino)-3-oxopropyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 69231960
ethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate
CID 66624083
4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 143047695

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate?
The IUPAC name of methyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate (CID 159446750) is methyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate.
What is the SMILES notation for methyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate?
The canonical SMILES for methyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate is COC(=O)CCC1CC(=O)[C@@]2(C)CCC3c4ccc(C)cc4CCC3C12.
What is the InChIKey of methyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate?
The InChIKey is JGJCSLSCXROUMR-ZQPWAVPGSA-N. The full InChI is InChI=1S/C23H30O3/c1-14-4-7-17-15(12-14)5-8-19-18(17)10-11-23(2)20(24)13-16(22(19)23)6-9-21(25)26-3/h4,7,12,16,18-19,22H,5-6,8-11,13H2,1-3H3/t16?,18?,19?,22?,23-/m1/s1.
What are the key properties of methyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate?
methyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate has a molecular weight of 354.49 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate is sourced from PubChem (CID 159446750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).