(3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-3-hydroxy-N-(4-methoxyphenyl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide

C34H50N2O4 — CID 71596968

IUPAC(3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-3-hydroxy-N-(4-methoxyphenyl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)[C@H]2CC[C@@]3(C)C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)cc1
InChIInChI=1S/C34H50N2O4/c1-31(2,3)35-29(38)21-36(23-9-11-25(40-7)12-10-23)30(39)28-16-19-33(5)27-13-8-22-20-24(37)14-17-32(22,4)26(27)15-18-34(28,33)6/h8-12,24,26-28,37H,13-21H2,1-7H3,(H,35,38)/t24-,26?,27?,28+,32-,33-,34+/m0/s1
InChIKeyPCISQZIIBMMDMM-NMYZINRVSA-N
MW550.78 g/mol
LogP6.27
Rot. Bonds5

About (3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-3-hydroxy-N-(4-methoxyphenyl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide

(3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-3-hydroxy-N-(4-methoxyphenyl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 71596968) has the molecular formula C34H50N2O4 and a molecular weight of 550.78 g/mol. Its IUPAC name is (3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-3-hydroxy-N-(4-methoxyphenyl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-3-hydroxy-N-(4-methoxyphenyl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID71596968
Molecular FormulaC34H50N2O4
Molecular Weight550.78 g/mol
Exact Mass550.38
IUPAC Name(3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-3-hydroxy-N-(4-methoxyphenyl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)[C@H]2CC[C@@]3(C)C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)cc1
InChIInChI=1S/C34H50N2O4/c1-31(2,3)35-29(38)21-36(23-9-11-25(40-7)12-10-23)30(39)28-16-19-33(5)27-13-8-22-20-24(37)14-17-32(22,4)26(27)15-18-34(28,33)6/h8-12,24,26-28,37H,13-21H2,1-7H3,(H,35,38)/t24-,26?,27?,28+,32-,33-,34+/m0/s1
InChIKeyPCISQZIIBMMDMM-NMYZINRVSA-N
XLogP6.27
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-3-hydroxy-N-(4-methoxyphenyl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Related Compounds

(3S,8S,9S,10R,13S,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 46873171
(3S,8R,9S,10R,13R,14S,17S)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867964
(3S,8S,9S,10R,13S,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-fluorophenyl)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 102358745
(3S,8S,9R,10R,13R,14R,16Z)-3-hydroxy-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124900335
3-hydroxy-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 2879384
N-tert-butyl-4-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide
CID 155719832
(2S)-N-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-2-[(3S,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]propanamide
CID 46873382
methyl (3R,8R,9R,10R,13R,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 125027885
1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;iron
CID 154714232
methyl (2R)-2-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 99571946
(3S,8R,10R,13S,14S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 146888028
methyl (3S,8R,9S,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]phenanthrene-17-carboxylate
CID 929098

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-3-hydroxy-N-(4-methoxyphenyl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-3-hydroxy-N-(4-methoxyphenyl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 71596968) is (3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-3-hydroxy-N-(4-methoxyphenyl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-3-hydroxy-N-(4-methoxyphenyl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-3-hydroxy-N-(4-methoxyphenyl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is COc1ccc(N(CC(=O)NC(C)(C)C)C(=O)[C@H]2CC[C@@]3(C)C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)cc1.
What is the InChIKey of (3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-3-hydroxy-N-(4-methoxyphenyl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is PCISQZIIBMMDMM-NMYZINRVSA-N. The full InChI is InChI=1S/C34H50N2O4/c1-31(2,3)35-29(38)21-36(23-9-11-25(40-7)12-10-23)30(39)28-16-19-33(5)27-13-8-22-20-24(37)14-17-32(22,4)26(27)15-18-34(28,33)6/h8-12,24,26-28,37H,13-21H2,1-7H3,(H,35,38)/t24-,26?,27?,28+,32-,33-,34+/m0/s1.
What are the key properties of (3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-3-hydroxy-N-(4-methoxyphenyl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
(3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-3-hydroxy-N-(4-methoxyphenyl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 550.78 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-3-hydroxy-N-(4-methoxyphenyl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 71596968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).