1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[(3S)-3-methylmorpholin-4-yl]ethanone

C27H45NO3 — CID 86302852

IUPAC1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[(3S)-3-methylmorpholin-4-yl]ethanone
SMILESC[C@H]1COCCN1CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)[C@@H](C)C[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C27H45NO3/c1-17-13-22-19(14-27(17,4)30)5-6-21-20(22)9-10-26(3)23(21)7-8-24(26)25(29)15-28-11-12-31-16-18(28)2/h17-24,30H,5-16H2,1-4H3/t17-,18-,19-,20-,21+,22-,23-,24+,26-,27-/m0/s1
InChIKeyJENPMIXXJPHHRC-QGQUBTQGSA-N
MW431.66 g/mol
LogP4.54
Rot. Bonds3

About 1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[(3S)-3-methylmorpholin-4-yl]ethanone

1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[(3S)-3-methylmorpholin-4-yl]ethanone (PubChem CID 86302852) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is 1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[(3S)-3-methylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[(3S)-3-methylmorpholin-4-yl]ethanone
PubChem CID86302852
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Name1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[(3S)-3-methylmorpholin-4-yl]ethanone
SMILESC[C@H]1COCCN1CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)[C@@H](C)C[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C27H45NO3/c1-17-13-22-19(14-27(17,4)30)5-6-21-20(22)9-10-26(3)23(21)7-8-24(26)25(29)15-28-11-12-31-16-18(28)2/h17-24,30H,5-16H2,1-4H3/t17-,18-,19-,20-,21+,22-,23-,24+,26-,27-/m0/s1
InChIKeyJENPMIXXJPHHRC-QGQUBTQGSA-N
XLogP4.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.66
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[(3S)-3-methylmorpholin-4-yl]ethanone with MolForge

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Related Compounds

2-bromo-1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;methanethiol;oxane
CID 158215946
1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone
CID 86303640
(2S,3S,5R,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 158449242
(2S,3S,5S,8R,9R,10S,13R,14S,17R)-2,3,13-trimethyl-17-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118919808
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[4-[2-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]piperazin-1-yl]ethanone
CID 159861349
(2R,3S,5S,8R,9R,10S,13S,14S,17S)-17-(1-hydroxyethyl)-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118919804
1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(4-propylpiperazin-1-yl)ethanone
CID 123985133
2-bromo-1-[(2S,5R,11R,15S,16S)-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]ethanone
CID 135176504
1-[(3R,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 162747360
2-bromo-1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 158242975
2-bromo-1-[(3R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 147631319
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]ethanone
CID 157453587

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[(3S)-3-methylmorpholin-4-yl]ethanone?
The IUPAC name of 1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[(3S)-3-methylmorpholin-4-yl]ethanone (CID 86302852) is 1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[(3S)-3-methylmorpholin-4-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[(3S)-3-methylmorpholin-4-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[(3S)-3-methylmorpholin-4-yl]ethanone is C[C@H]1COCCN1CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)[C@@H](C)C[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[(3S)-3-methylmorpholin-4-yl]ethanone?
The InChIKey is JENPMIXXJPHHRC-QGQUBTQGSA-N. The full InChI is InChI=1S/C27H45NO3/c1-17-13-22-19(14-27(17,4)30)5-6-21-20(22)9-10-26(3)23(21)7-8-24(26)25(29)15-28-11-12-31-16-18(28)2/h17-24,30H,5-16H2,1-4H3/t17-,18-,19-,20-,21+,22-,23-,24+,26-,27-/m0/s1.
What are the key properties of 1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[(3S)-3-methylmorpholin-4-yl]ethanone?
1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[(3S)-3-methylmorpholin-4-yl]ethanone has a molecular weight of 431.66 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[(3S)-3-methylmorpholin-4-yl]ethanone is sourced from PubChem (CID 86302852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).