(3S)-2-[(3S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-amino-4-oxobutanoic acid

C25H39NO4 — CID 91360795

IUPAC(3S)-2-[(3S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-amino-4-oxobutanoic acid
SMILESCC(=O)[C@H]1CCC2C3CCC4C[C@@H](C(C(=O)O)[C@H](N)C=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H39NO4/c1-14(28)18-6-7-19-17-5-4-16-12-15(22(23(29)30)21(26)13-27)8-10-24(16,2)20(17)9-11-25(18,19)3/h13,15-22H,4-12,26H2,1-3H3,(H,29,30)/t15-,16?,17?,18+,19?,20?,21+,22?,24-,25+/m0/s1
InChIKeyNFKUEYJBABGLSS-HRBRCCSASA-N
MW417.59 g/mol
LogP4.08
Rot. Bonds5

About (3S)-2-[(3S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-amino-4-oxobutanoic acid

(3S)-2-[(3S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-amino-4-oxobutanoic acid (PubChem CID 91360795) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is (3S)-2-[(3S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-2-[(3S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-amino-4-oxobutanoic acid
PubChem CID91360795
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Name(3S)-2-[(3S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-amino-4-oxobutanoic acid
SMILESCC(=O)[C@H]1CCC2C3CCC4C[C@@H](C(C(=O)O)[C@H](N)C=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H39NO4/c1-14(28)18-6-7-19-17-5-4-16-12-15(22(23(29)30)21(26)13-27)8-10-24(16,2)20(17)9-11-25(18,19)3/h13,15-22H,4-12,26H2,1-3H3,(H,29,30)/t15-,16?,17?,18+,19?,20?,21+,22?,24-,25+/m0/s1
InChIKeyNFKUEYJBABGLSS-HRBRCCSASA-N
XLogP4.08
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-2-[(3S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-amino-4-oxobutanoic acid with MolForge

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Related Compounds

1-[(3R,5R,8R,9R,10R,13S,14S,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]ethanone
CID 40768279
1-[(3R,5S,8S,9R,10R,13R,14S,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]ethanone
CID 163335521
1-[(8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone
CID 57244058
1-[(3S,5S,8S,9R,10S,13S,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]ethanone
CID 7002334
1-[(5R,10R,13S,14S)-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]ethanone
CID 16757968
1-[(3R,5R,8S,9R,10R,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]ethanone
CID 100932874
ethane;1-[(13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145168950
ethane;1-[(8R,10S,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]ethanone
CID 145168866
1-[(3R,5S,8R,9S,10S,13S,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]ethanone;molecular hydrogen
CID 145065305
[(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,3-dimethylbutanoate
CID 165153994
(2S)-5-[[(8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-amino-5-oxopentanoic acid
CID 66797568
1-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 45006147

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(3S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-amino-4-oxobutanoic acid?
The IUPAC name of (3S)-2-[(3S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-amino-4-oxobutanoic acid (CID 91360795) is (3S)-2-[(3S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-amino-4-oxobutanoic acid.
What is the SMILES notation for (3S)-2-[(3S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-amino-4-oxobutanoic acid?
The canonical SMILES for (3S)-2-[(3S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-amino-4-oxobutanoic acid is CC(=O)[C@H]1CCC2C3CCC4C[C@@H](C(C(=O)O)[C@H](N)C=O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (3S)-2-[(3S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-amino-4-oxobutanoic acid?
The InChIKey is NFKUEYJBABGLSS-HRBRCCSASA-N. The full InChI is InChI=1S/C25H39NO4/c1-14(28)18-6-7-19-17-5-4-16-12-15(22(23(29)30)21(26)13-27)8-10-24(16,2)20(17)9-11-25(18,19)3/h13,15-22H,4-12,26H2,1-3H3,(H,29,30)/t15-,16?,17?,18+,19?,20?,21+,22?,24-,25+/m0/s1.
What are the key properties of (3S)-2-[(3S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-amino-4-oxobutanoic acid?
(3S)-2-[(3S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-amino-4-oxobutanoic acid has a molecular weight of 417.59 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(3S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-amino-4-oxobutanoic acid is sourced from PubChem (CID 91360795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).