(3S)-6-[(1R)-1-[(3S,8R,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one

C27H41NO2 — CID 163030383

IUPAC(3S)-6-[(1R)-1-[(3S,8R,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one
SMILESC[C@H]1CN=C([C@H](C)[C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@@]5(C)[C@@H]4CC[C@@]32C)CC1=O
InChIInChI=1S/C27H41NO2/c1-16-15-28-24(14-25(16)30)17(2)21-7-8-22-20-6-5-18-13-19(29)9-11-26(18,3)23(20)10-12-27(21,22)4/h5,16-17,19-23,29H,6-15H2,1-4H3/t16-,17+,19-,20+,21-,22+,23+,26+,27+/m0/s1
InChIKeySSNUZXQLURLLKP-QNWUJLPBSA-N
MW411.63 g/mol
LogP5.61
Rot. Bonds2

About (3S)-6-[(1R)-1-[(3S,8R,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one

(3S)-6-[(1R)-1-[(3S,8R,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one (PubChem CID 163030383) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is (3S)-6-[(1R)-1-[(3S,8R,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one.

Molecular Properties

Compound Name(3S)-6-[(1R)-1-[(3S,8R,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one
PubChem CID163030383
Molecular FormulaC27H41NO2
Molecular Weight411.63 g/mol
Exact Mass411.31
IUPAC Name(3S)-6-[(1R)-1-[(3S,8R,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one
SMILESC[C@H]1CN=C([C@H](C)[C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@@]5(C)[C@@H]4CC[C@@]32C)CC1=O
InChIInChI=1S/C27H41NO2/c1-16-15-28-24(14-25(16)30)17(2)21-7-8-22-20-6-5-18-13-19(29)9-11-26(18,3)23(20)10-12-27(21,22)4/h5,16-17,19-23,29H,6-15H2,1-4H3/t16-,17+,19-,20+,21-,22+,23+,26+,27+/m0/s1
InChIKeySSNUZXQLURLLKP-QNWUJLPBSA-N
XLogP5.61
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-6-[(1R)-1-[(3S,8R,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one with MolForge

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Related Compounds

6-[1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one
CID 587725
(2R)-2-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 99574238
(2R)-2-[(3S,8R,9R,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 51411362
(3S,8R,9R,10R,13S,14R,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162968203
[(1S)-1-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]azanium
CID 11924034
(8S,9S,10R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57153347
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 121349193
(3R,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162921915
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102504580
(3S,10R,13S,17R)-17-(3-hydroxy-3-methylbutan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71509382
17-(1-bromopropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 572512
(4R)-4-[(3S,8S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 170370516

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[(1R)-1-[(3S,8R,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one?
The IUPAC name of (3S)-6-[(1R)-1-[(3S,8R,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one (CID 163030383) is (3S)-6-[(1R)-1-[(3S,8R,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one.
What is the SMILES notation for (3S)-6-[(1R)-1-[(3S,8R,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one?
The canonical SMILES for (3S)-6-[(1R)-1-[(3S,8R,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one is C[C@H]1CN=C([C@H](C)[C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@@]5(C)[C@@H]4CC[C@@]32C)CC1=O.
What is the InChIKey of (3S)-6-[(1R)-1-[(3S,8R,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one?
The InChIKey is SSNUZXQLURLLKP-QNWUJLPBSA-N. The full InChI is InChI=1S/C27H41NO2/c1-16-15-28-24(14-25(16)30)17(2)21-7-8-22-20-6-5-18-13-19(29)9-11-26(18,3)23(20)10-12-27(21,22)4/h5,16-17,19-23,29H,6-15H2,1-4H3/t16-,17+,19-,20+,21-,22+,23+,26+,27+/m0/s1.
What are the key properties of (3S)-6-[(1R)-1-[(3S,8R,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one?
(3S)-6-[(1R)-1-[(3S,8R,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one has a molecular weight of 411.63 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[(1R)-1-[(3S,8R,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one is sourced from PubChem (CID 163030383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).