(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

C34H49FN2O3 — CID 102358745

IUPAC(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
SMILESCC(C)(C)NC(=O)CN(C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccc(F)cc1
InChIInChI=1S/C34H49FN2O3/c1-31(2,3)36-29(39)20-37(22-10-8-21(35)9-11-22)30(40)26-14-13-24-23-12-15-27-32(4,5)28(38)17-19-34(27,7)25(23)16-18-33(24,26)6/h8-11,15,23-26,28,38H,12-14,16-20H2,1-7H3,(H,36,39)/t23-,24-,25-,26+,28-,33-,34+/m0/s1
InChIKeyWTPGGMATCUDQJC-KTYYXWQJSA-N
MW552.78 g/mol
LogP6.65
Rot. Bonds4

About (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

(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 (PubChem CID 102358745) has the molecular formula C34H49FN2O3 and a molecular weight of 552.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102358745
Molecular FormulaC34H49FN2O3
Molecular Weight552.78 g/mol
Exact Mass552.37
IUPAC Name(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
SMILESCC(C)(C)NC(=O)CN(C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccc(F)cc1
InChIInChI=1S/C34H49FN2O3/c1-31(2,3)36-29(39)20-37(22-10-8-21(35)9-11-22)30(40)26-14-13-24-23-12-15-27-32(4,5)28(38)17-19-34(27,7)25(23)16-18-33(24,26)6/h8-11,15,23-26,28,38H,12-14,16-20H2,1-7H3,(H,36,39)/t23-,24-,25-,26+,28-,33-,34+/m0/s1
InChIKeyWTPGGMATCUDQJC-KTYYXWQJSA-N
XLogP6.65
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.78
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 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,8S,9S,10R,13R,14S,17S)-17-ethyl-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 151315682
(1S,3aS,3bS,9aR,9bS,11aS)-N-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 22881202
(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
(8S,9S,10R,13S,14S)-17-[2-(4-fluorophenyl)propan-2-ylcarbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 54484329
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 163011724
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
(10R,13S,17S)-3-bromo-N-tert-butyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 134871052
(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
(17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 122130323
(3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67669154
methyl (8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 10938569

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)NC(=O)CN(C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccc(F)cc1.
What is the InChIKey of (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?
The InChIKey is WTPGGMATCUDQJC-KTYYXWQJSA-N. The full InChI is InChI=1S/C34H49FN2O3/c1-31(2,3)36-29(39)20-37(22-10-8-21(35)9-11-22)30(40)26-14-13-24-23-12-15-27-32(4,5)28(38)17-19-34(27,7)25(23)16-18-33(24,26)6/h8-11,15,23-26,28,38H,12-14,16-20H2,1-7H3,(H,36,39)/t23-,24-,25-,26+,28-,33-,34+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 552.78 g/mol, XLogP of 6.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102358745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).