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

C24H36BrNO2 — CID 140979414

IUPAC(8S,9S,10R,13S,14S)-4-bromo-N-tert-butyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCC(C)(C)NC(=O)C1CC[C@H]2[C@@H]3CCC4=C(Br)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H36BrNO2/c1-22(2,3)26-21(28)18-9-8-15-14-6-7-17-20(25)19(27)11-13-23(17,4)16(14)10-12-24(15,18)5/h14-16,18H,6-13H2,1-5H3,(H,26,28)/t14-,15-,16-,18?,23+,24-/m0/s1
InChIKeyGHJXFJCQGJYQDK-LAYGKDHHSA-N
MW450.46 g/mol
LogP5.77
Rot. Bonds1

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

(8S,9S,10R,13S,14S)-4-bromo-N-tert-butyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 140979414) has the molecular formula C24H36BrNO2 and a molecular weight of 450.46 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-4-bromo-N-tert-butyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-4-bromo-N-tert-butyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID140979414
Molecular FormulaC24H36BrNO2
Molecular Weight450.46 g/mol
Exact Mass449.19
IUPAC Name(8S,9S,10R,13S,14S)-4-bromo-N-tert-butyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCC(C)(C)NC(=O)C1CC[C@H]2[C@@H]3CCC4=C(Br)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H36BrNO2/c1-22(2,3)26-21(28)18-9-8-15-14-6-7-17-20(25)19(27)11-13-23(17,4)16(14)10-12-24(15,18)5/h14-16,18H,6-13H2,1-5H3,(H,26,28)/t14-,15-,16-,18?,23+,24-/m0/s1
InChIKeyGHJXFJCQGJYQDK-LAYGKDHHSA-N
XLogP5.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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

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Related Compounds

(8S,9S,10R,13S,14S,17S)-17-acetyl-4-bromo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10691953
[(8R,9S,10R,13S,14S)-4-bromo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22213182
(1R,3aR,3bS,5aS,9aR,9bS,11aR)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 124748771
(8S,9S,10R,13S,14S,17S)-N-tert-butyl-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 141290382
(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
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide
CID 15454247
(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
3-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanethioic S-acid
CID 87844175
(8S,9S,10R,13S,14S,17S)-4-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54106467
(9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbonitrile
CID 134970664
(8S,9S,10R,13S,14S,17S)-4-amino-N-tert-butyl-7,10,13-trimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 67753405
(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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-4-bromo-N-tert-butyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (8S,9S,10R,13S,14S)-4-bromo-N-tert-butyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 140979414) is (8S,9S,10R,13S,14S)-4-bromo-N-tert-butyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (8S,9S,10R,13S,14S)-4-bromo-N-tert-butyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (8S,9S,10R,13S,14S)-4-bromo-N-tert-butyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is CC(C)(C)NC(=O)C1CC[C@H]2[C@@H]3CCC4=C(Br)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13S,14S)-4-bromo-N-tert-butyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is GHJXFJCQGJYQDK-LAYGKDHHSA-N. The full InChI is InChI=1S/C24H36BrNO2/c1-22(2,3)26-21(28)18-9-8-15-14-6-7-17-20(25)19(27)11-13-23(17,4)16(14)10-12-24(15,18)5/h14-16,18H,6-13H2,1-5H3,(H,26,28)/t14-,15-,16-,18?,23+,24-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-4-bromo-N-tert-butyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
(8S,9S,10R,13S,14S)-4-bromo-N-tert-butyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 450.46 g/mol, XLogP of 5.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-4-bromo-N-tert-butyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 140979414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).