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

C26H42N2O2 — CID 15291393

IUPAC(8S,9S,10R,13S,14S,17S)-4-amino-10,13-dimethyl-3-oxo-N,N-di(propan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(N)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C26H42N2O2/c1-15(2)28(16(3)4)24(30)21-10-9-18-17-7-8-20-23(27)22(29)12-14-25(20,5)19(17)11-13-26(18,21)6/h15-19,21H,7-14,27H2,1-6H3/t17-,18-,19-,21+,25+,26-/m0/s1
InChIKeyOFAGSSZEERFJKA-OGFOCGNBSA-N
MW414.63 g/mol
LogP5.07
Rot. Bonds3

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

(8S,9S,10R,13S,14S,17S)-4-amino-10,13-dimethyl-3-oxo-N,N-di(propan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 15291393) has the molecular formula C26H42N2O2 and a molecular weight of 414.63 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-4-amino-10,13-dimethyl-3-oxo-N,N-di(propan-2-yl)-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,17S)-4-amino-10,13-dimethyl-3-oxo-N,N-di(propan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID15291393
Molecular FormulaC26H42N2O2
Molecular Weight414.63 g/mol
Exact Mass414.32
IUPAC Name(8S,9S,10R,13S,14S,17S)-4-amino-10,13-dimethyl-3-oxo-N,N-di(propan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(N)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C26H42N2O2/c1-15(2)28(16(3)4)24(30)21-10-9-18-17-7-8-20-23(27)22(29)12-14-25(20,5)19(17)11-13-26(18,21)6/h15-19,21H,7-14,27H2,1-6H3/t17-,18-,19-,21+,25+,26-/m0/s1
InChIKeyOFAGSSZEERFJKA-OGFOCGNBSA-N
XLogP5.07
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,9S,10R,13S,14S,17S)-4-amino-10,13-dimethyl-3-oxo-N,N-di(propan-2-yl)-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)-4-amino-10,13-dimethyl-17-(piperidine-1-carbonyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67766911
4-amino-17-cyclopropyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 19606903
(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
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N,N-di(propan-2-yl)-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67640725
(8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15291378
(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
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,9R,10R,13S,14S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-4-(trifluoromethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67926904
(3aS,3bR,9aR,9bS,11aS)-6-amino-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one
CID 54226140
ethyl 2-[(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]-2-oxoacetate
CID 154429395
(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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-4-amino-10,13-dimethyl-3-oxo-N,N-di(propan-2-yl)-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,17S)-4-amino-10,13-dimethyl-3-oxo-N,N-di(propan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 15291393) is (8S,9S,10R,13S,14S,17S)-4-amino-10,13-dimethyl-3-oxo-N,N-di(propan-2-yl)-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,17S)-4-amino-10,13-dimethyl-3-oxo-N,N-di(propan-2-yl)-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,17S)-4-amino-10,13-dimethyl-3-oxo-N,N-di(propan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(N)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-4-amino-10,13-dimethyl-3-oxo-N,N-di(propan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is OFAGSSZEERFJKA-OGFOCGNBSA-N. The full InChI is InChI=1S/C26H42N2O2/c1-15(2)28(16(3)4)24(30)21-10-9-18-17-7-8-20-23(27)22(29)12-14-25(20,5)19(17)11-13-26(18,21)6/h15-19,21H,7-14,27H2,1-6H3/t17-,18-,19-,21+,25+,26-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-4-amino-10,13-dimethyl-3-oxo-N,N-di(propan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
(8S,9S,10R,13S,14S,17S)-4-amino-10,13-dimethyl-3-oxo-N,N-di(propan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 414.63 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 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-10,13-dimethyl-3-oxo-N,N-di(propan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 15291393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).