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

C30H50N2O2 — CID 153320154

IUPAC(4S)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-piperidin-1-ylpent-2-enamide
SMILESCC(=C(C(N)=O)N1CCCCC1)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H50N2O2/c1-19(20(2)27(28(31)34)32-16-6-5-7-17-32)24-10-11-25-23-9-8-21-18-22(33)12-14-29(21,3)26(23)13-15-30(24,25)4/h19,21-26,33H,5-18H2,1-4H3,(H2,31,34)/t19-,21?,22+,23+,24-,25+,26+,29+,30-/m1/s1
InChIKeyGCNCEROFVJBCFY-WYRTZZDSSA-N
MW470.74 g/mol
LogP5.89
Rot. Bonds4

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

(4S)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-piperidin-1-ylpent-2-enamide (PubChem CID 153320154) has the molecular formula C30H50N2O2 and a molecular weight of 470.74 g/mol. Its IUPAC name is (4S)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-piperidin-1-ylpent-2-enamide.

Molecular Properties

Compound Name(4S)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-piperidin-1-ylpent-2-enamide
PubChem CID153320154
Molecular FormulaC30H50N2O2
Molecular Weight470.74 g/mol
Exact Mass470.39
IUPAC Name(4S)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-piperidin-1-ylpent-2-enamide
SMILESCC(=C(C(N)=O)N1CCCCC1)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H50N2O2/c1-19(20(2)27(28(31)34)32-16-6-5-7-17-32)24-10-11-25-23-9-8-21-18-22(33)12-14-29(21,3)26(23)13-15-30(24,25)4/h19,21-26,33H,5-18H2,1-4H3,(H2,31,34)/t19-,21?,22+,23+,24-,25+,26+,29+,30-/m1/s1
InChIKeyGCNCEROFVJBCFY-WYRTZZDSSA-N
XLogP5.89
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

methyl (2R)-2-[(3S,5S,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 125031623
methyl 2-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoate
CID 3401652
[(1R)-1-[(3S,5S,8S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 125030501
(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57287852
(5R,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130253955
(3R,8S,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68570485
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6452480
(3S,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11887014
2-[(8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 154098351
(3R)-3-[(3R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145177554
3-[(8R,9S,10S,13S,14S,17R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-2-one
CID 70480797
(3R,5R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;sulfuric acid
CID 146442694

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-piperidin-1-ylpent-2-enamide?
The IUPAC name of (4S)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-piperidin-1-ylpent-2-enamide (CID 153320154) is (4S)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-piperidin-1-ylpent-2-enamide.
What is the SMILES notation for (4S)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-piperidin-1-ylpent-2-enamide?
The canonical SMILES for (4S)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-piperidin-1-ylpent-2-enamide is CC(=C(C(N)=O)N1CCCCC1)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4S)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-piperidin-1-ylpent-2-enamide?
The InChIKey is GCNCEROFVJBCFY-WYRTZZDSSA-N. The full InChI is InChI=1S/C30H50N2O2/c1-19(20(2)27(28(31)34)32-16-6-5-7-17-32)24-10-11-25-23-9-8-21-18-22(33)12-14-29(21,3)26(23)13-15-30(24,25)4/h19,21-26,33H,5-18H2,1-4H3,(H2,31,34)/t19-,21?,22+,23+,24-,25+,26+,29+,30-/m1/s1.
What are the key properties of (4S)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-piperidin-1-ylpent-2-enamide?
(4S)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-piperidin-1-ylpent-2-enamide has a molecular weight of 470.74 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-piperidin-1-ylpent-2-enamide is sourced from PubChem (CID 153320154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).