(8S,9R,10R,13S,14S)-4-acetamido-N-tert-butyl-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxamide

C26H42N2O3 — CID 57200714

IUPAC(8S,9R,10R,13S,14S)-4-acetamido-N-tert-butyl-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxamide
SMILESCC(=O)NC1(C(=O)NC(C)(C)C)C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C26H42N2O3/c1-16(29)27-26(22(31)28-23(2,3)4)20-10-9-17-18-8-7-13-24(18,5)14-11-19(17)25(20,6)15-12-21(26)30/h17-20H,7-15H2,1-6H3,(H,27,29)(H,28,31)/t17-,18-,19+,20?,24-,25+,26?/m0/s1
InChIKeyATUMOFYFYKPJGQ-ZEGYKKHSSA-N
MW430.63 g/mol
LogP4.39
Rot. Bonds2

About (8S,9R,10R,13S,14S)-4-acetamido-N-tert-butyl-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxamide

(8S,9R,10R,13S,14S)-4-acetamido-N-tert-butyl-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxamide (PubChem CID 57200714) has the molecular formula C26H42N2O3 and a molecular weight of 430.63 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-4-acetamido-N-tert-butyl-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxamide.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-4-acetamido-N-tert-butyl-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxamide
PubChem CID57200714
Molecular FormulaC26H42N2O3
Molecular Weight430.63 g/mol
Exact Mass430.32
IUPAC Name(8S,9R,10R,13S,14S)-4-acetamido-N-tert-butyl-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxamide
SMILESCC(=O)NC1(C(=O)NC(C)(C)C)C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C26H42N2O3/c1-16(29)27-26(22(31)28-23(2,3)4)20-10-9-17-18-8-7-13-24(18,5)14-11-19(17)25(20,6)15-12-21(26)30/h17-20H,7-15H2,1-6H3,(H,27,29)(H,28,31)/t17-,18-,19+,20?,24-,25+,26?/m0/s1
InChIKeyATUMOFYFYKPJGQ-ZEGYKKHSSA-N
XLogP4.39
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (8S,9R,10R,13S,14S)-4-acetamido-N-tert-butyl-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxamide with MolForge

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Related Compounds

Glycyl-funtamine
CID 157010659
(8S,9R,10R,13S,14S)-N-tert-butyl-4-imino-7,10,13-trimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxamide
CID 56994560
(8S,9R,10R,13S,14S)-N-tert-butyl-4-imino-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxamide
CID 57320238
N-[(8R,9S,10R,13S,14S)-3,10,13-trimethyl-6,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetamide
CID 69133276
(5S,8R,9S,10S,13S,14S,17S)-N-tert-butyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 141307261
N-tert-butyl-3a,6,7-trimethyl-6-(3-oxobutyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carboxamide;ethane
CID 143074976
N-tert-butyl-2-[(8S,9S,10S,13S,14S)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetamide
CID 176176284
N-[(3R,5S,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-aminoacetamide
CID 9951505
N-[(5R,8S,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-1-yl]-2-aminoacetamide
CID 21125849
(10R,13S,17S)-4-Hydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid tert-butylamide
CID 54319571
N-tert-butyl-3a,6,7-trimethyl-6-(3-oxobutyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
CID 143074977

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-4-acetamido-N-tert-butyl-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxamide?
The IUPAC name of (8S,9R,10R,13S,14S)-4-acetamido-N-tert-butyl-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxamide (CID 57200714) is (8S,9R,10R,13S,14S)-4-acetamido-N-tert-butyl-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxamide.
What is the SMILES notation for (8S,9R,10R,13S,14S)-4-acetamido-N-tert-butyl-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxamide?
The canonical SMILES for (8S,9R,10R,13S,14S)-4-acetamido-N-tert-butyl-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxamide is CC(=O)NC1(C(=O)NC(C)(C)C)C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12.
What is the InChIKey of (8S,9R,10R,13S,14S)-4-acetamido-N-tert-butyl-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxamide?
The InChIKey is ATUMOFYFYKPJGQ-ZEGYKKHSSA-N. The full InChI is InChI=1S/C26H42N2O3/c1-16(29)27-26(22(31)28-23(2,3)4)20-10-9-17-18-8-7-13-24(18,5)14-11-19(17)25(20,6)15-12-21(26)30/h17-20H,7-15H2,1-6H3,(H,27,29)(H,28,31)/t17-,18-,19+,20?,24-,25+,26?/m0/s1.
What are the key properties of (8S,9R,10R,13S,14S)-4-acetamido-N-tert-butyl-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxamide?
(8S,9R,10R,13S,14S)-4-acetamido-N-tert-butyl-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxamide has a molecular weight of 430.63 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-4-acetamido-N-tert-butyl-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxamide is sourced from PubChem (CID 57200714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).