1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone

C27H30O3 — CID 58622091

IUPAC1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone
SMILESCC(=O)C1=C(O)[C@@]2(C)CCC3c4ccc(OCc5ccccc5)cc4CCC3C2C1
InChIInChI=1S/C27H30O3/c1-17(28)24-15-25-23-10-8-19-14-20(30-16-18-6-4-3-5-7-18)9-11-21(19)22(23)12-13-27(25,2)26(24)29/h3-7,9,11,14,22-23,25,29H,8,10,12-13,15-16H2,1-2H3/t22?,23?,25?,27-/m0/s1
InChIKeyYNLQEZJVLPSWRX-OGKQIOMYSA-N
MW402.53 g/mol
LogP6.13
Rot. Bonds4

About 1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone

1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone (PubChem CID 58622091) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone.

Molecular Properties

Compound Name1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone
PubChem CID58622091
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone
SMILESCC(=O)C1=C(O)[C@@]2(C)CCC3c4ccc(OCc5ccccc5)cc4CCC3C2C1
InChIInChI=1S/C27H30O3/c1-17(28)24-15-25-23-10-8-19-14-20(30-16-18-6-4-3-5-7-18)9-11-21(19)22(23)12-13-27(25,2)26(24)29/h3-7,9,11,14,22-23,25,29H,8,10,12-13,15-16H2,1-2H3/t22?,23?,25?,27-/m0/s1
InChIKeyYNLQEZJVLPSWRX-OGKQIOMYSA-N
XLogP6.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(8R,9S,13R,14S,16E)-13-methyl-3-phenylmethoxy-16-propoxyimino-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 71524903
2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 22858087
(8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 131700269
(8S,9S,13S,14S)-13-methyl-3-phenylmethoxy-N-propyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 12019233
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
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 71509098
(13S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 177290867
3-[[(8R,9S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propan-1-ol
CID 126565127
[(8R,9S,13S,14S,16E,17R)-16-(ethoxymethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70117958
(1R,2S,9S,12S)-9-methyl-6-(2-methylpropyl)-16-phenylmethoxy-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaene
CID 11532271
(13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(dimethylamino)acetate
CID 123736879
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

Frequently Asked Questions

What is the IUPAC name of 1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone?
The IUPAC name of 1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone (CID 58622091) is 1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone.
What is the SMILES notation for 1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone?
The canonical SMILES for 1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone is CC(=O)C1=C(O)[C@@]2(C)CCC3c4ccc(OCc5ccccc5)cc4CCC3C2C1.
What is the InChIKey of 1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone?
The InChIKey is YNLQEZJVLPSWRX-OGKQIOMYSA-N. The full InChI is InChI=1S/C27H30O3/c1-17(28)24-15-25-23-10-8-19-14-20(30-16-18-6-4-3-5-7-18)9-11-21(19)22(23)12-13-27(25,2)26(24)29/h3-7,9,11,14,22-23,25,29H,8,10,12-13,15-16H2,1-2H3/t22?,23?,25?,27-/m0/s1.
What are the key properties of 1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone?
1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone has a molecular weight of 402.53 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone is sourced from PubChem (CID 58622091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).