(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

C32H45ClN2O3 — CID 46873171

IUPAC(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
SMILESCC(C)(C)NC(=O)CN(C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccc(Cl)cc1
InChIInChI=1S/C32H45ClN2O3/c1-30(2,3)34-28(37)19-35(22-9-7-21(33)8-10-22)29(38)27-13-12-25-24-11-6-20-18-23(36)14-16-31(20,4)26(24)15-17-32(25,27)5/h6-10,23-27,36H,11-19H2,1-5H3,(H,34,37)/t23-,24-,25-,26-,27+,31-,32-/m0/s1
InChIKeyLJONUARUSOIVFX-VHIXQNJRSA-N
MW541.18 g/mol
LogP6.53
Rot. Bonds4

About (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

(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 (PubChem CID 46873171) has the molecular formula C32H45ClN2O3 and a molecular weight of 541.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46873171
Molecular FormulaC32H45ClN2O3
Molecular Weight541.18 g/mol
Exact Mass540.31
IUPAC Name(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
SMILESCC(C)(C)NC(=O)CN(C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccc(Cl)cc1
InChIInChI=1S/C32H45ClN2O3/c1-30(2,3)34-28(37)19-35(22-9-7-21(33)8-10-22)29(38)27-13-12-25-24-11-6-20-18-23(36)14-16-31(20,4)26(24)15-17-32(25,27)5/h6-10,23-27,36H,11-19H2,1-5H3,(H,34,37)/t23-,24-,25-,26-,27+,31-,32-/m0/s1
InChIKeyLJONUARUSOIVFX-VHIXQNJRSA-N
XLogP6.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.18
LogP ≤ 56.53
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-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 with MolForge

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Related Compounds

(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,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
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
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580
1-[(3R,8R,9R,10S,13R,14R,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]ethanone
CID 10686918
1-[(3R,8R,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162915821
(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 45155762
(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
2-hydroxy-1-[(3R,8R,9R,10R,13R,14R,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]ethanone
CID 124911348
methyl (3R,8S,9S,10R,13S,14R,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 124899254
(3S,8R,9S,10R,13S,14S,17S)-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 11867775

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)NC(=O)CN(C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is LJONUARUSOIVFX-VHIXQNJRSA-N. The full InChI is InChI=1S/C32H45ClN2O3/c1-30(2,3)34-28(37)19-35(22-9-7-21(33)8-10-22)29(38)27-13-12-25-24-11-6-20-18-23(36)14-16-31(20,4)26(24)15-17-32(25,27)5/h6-10,23-27,36H,11-19H2,1-5H3,(H,34,37)/t23-,24-,25-,26-,27+,31-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 541.18 g/mol, XLogP of 6.53, 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-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 is sourced from PubChem (CID 46873171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).