(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

C25H38N2O2 — CID 67753405

IUPAC(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
SMILESCC1=CC2=C(N)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)NC(C)(C)C)CC[C@H]3[C@H]12
InChIInChI=1S/C25H38N2O2/c1-14-13-18-21(26)19(28)10-12-25(18,6)16-9-11-24(5)15(20(14)16)7-8-17(24)22(29)27-23(2,3)4/h13,15-17,20H,7-12,26H2,1-6H3,(H,27,29)/t15-,16-,17+,20-,24-,25+/m0/s1
InChIKeyQTOYGCISTBGUGZ-HORWQIJRSA-N
MW398.59 g/mol
LogP4.50
Rot. Bonds1

About (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

(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 (PubChem CID 67753405) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67753405
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name(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
SMILESCC1=CC2=C(N)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)NC(C)(C)C)CC[C@H]3[C@H]12
InChIInChI=1S/C25H38N2O2/c1-14-13-18-21(26)19(28)10-12-25(18,6)16-9-11-24(5)15(20(14)16)7-8-17(24)22(29)27-23(2,3)4/h13,15-17,20H,7-12,26H2,1-6H3,(H,27,29)/t15-,16-,17+,20-,24-,25+/m0/s1
InChIKeyQTOYGCISTBGUGZ-HORWQIJRSA-N
XLogP4.50
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
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
(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
(1S,3bS,9aR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 142132828
(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
(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
(1S,2S,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-6-oxo-9-azapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-15-carboxamide
CID 54580380
(1S,3aR,3bS,5aR,9aR,9bR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 11869650
methyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 67753379

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CC2=C(N)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)NC(C)(C)C)CC[C@H]3[C@H]12.
What is the InChIKey of (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?
The InChIKey is QTOYGCISTBGUGZ-HORWQIJRSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-14-13-18-21(26)19(28)10-12-25(18,6)16-9-11-24(5)15(20(14)16)7-8-17(24)22(29)27-23(2,3)4/h13,15-17,20H,7-12,26H2,1-6H3,(H,27,29)/t15-,16-,17+,20-,24-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.59 g/mol, XLogP of 4.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67753405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).