(8R,9R,10R,13S,14S)-2-carbamoyl-10,13-dimethyl-17,17-di(propan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid

C27H41NO3 — CID 57076154

IUPAC(8R,9R,10R,13S,14S)-2-carbamoyl-10,13-dimethyl-17,17-di(propan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCC(C)C1(C(C)C)CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)C(C(N)=O)C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C27H41NO3/c1-15(2)27(16(3)4)12-10-22-18-8-7-17-13-19(24(30)31)20(23(28)29)14-25(17,5)21(18)9-11-26(22,27)6/h7,13,15-16,18,20-22H,8-12,14H2,1-6H3,(H2,28,29)(H,30,31)/t18-,20?,21-,22+,25+,26+/m1/s1
InChIKeyHEZUQOCSBBTBCA-FKEVBZDZSA-N
MW427.63 g/mol
LogP5.58
Rot. Bonds4

About (8R,9R,10R,13S,14S)-2-carbamoyl-10,13-dimethyl-17,17-di(propan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid

(8R,9R,10R,13S,14S)-2-carbamoyl-10,13-dimethyl-17,17-di(propan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 57076154) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-2-carbamoyl-10,13-dimethyl-17,17-di(propan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-2-carbamoyl-10,13-dimethyl-17,17-di(propan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
PubChem CID57076154
Molecular FormulaC27H41NO3
Molecular Weight427.63 g/mol
Exact Mass427.31
IUPAC Name(8R,9R,10R,13S,14S)-2-carbamoyl-10,13-dimethyl-17,17-di(propan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCC(C)C1(C(C)C)CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)C(C(N)=O)C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C27H41NO3/c1-15(2)27(16(3)4)12-10-22-18-8-7-17-13-19(24(30)31)20(23(28)29)14-25(17,5)21(18)9-11-26(22,27)6/h7,13,15-16,18,20-22H,8-12,14H2,1-6H3,(H2,28,29)(H,30,31)/t18-,20?,21-,22+,25+,26+/m1/s1
InChIKeyHEZUQOCSBBTBCA-FKEVBZDZSA-N
XLogP5.58
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8R,9R,10R,13S,14S)-2-carbamoyl-10,13-dimethyl-17,17-di(propan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid with MolForge

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Related Compounds

(8S,9S,10R,13S,14S)-10,13-dimethyl-2-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67646887
(8R,9R,10R,13S,14S)-17-butyl-17-carbamoyl-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 67732056
2-[(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid
CID 7056490
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid
CID 57238424
[2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125034270
(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67926883
methyl (2R)-2-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 99571946
2-[(8R,9S,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylpropanoate
CID 11868782
(10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid
CID 18645228
[(8R,9R,10R,13S,14S)-17-acetyloxy-17-cyano-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]-hydroxy-oxophosphanium
CID 67830250
(10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 147162870
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl acetate
CID 54123719

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-2-carbamoyl-10,13-dimethyl-17,17-di(propan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The IUPAC name of (8R,9R,10R,13S,14S)-2-carbamoyl-10,13-dimethyl-17,17-di(propan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid (CID 57076154) is (8R,9R,10R,13S,14S)-2-carbamoyl-10,13-dimethyl-17,17-di(propan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid.
What is the SMILES notation for (8R,9R,10R,13S,14S)-2-carbamoyl-10,13-dimethyl-17,17-di(propan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The canonical SMILES for (8R,9R,10R,13S,14S)-2-carbamoyl-10,13-dimethyl-17,17-di(propan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid is CC(C)C1(C(C)C)CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)C(C(N)=O)C[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of (8R,9R,10R,13S,14S)-2-carbamoyl-10,13-dimethyl-17,17-di(propan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The InChIKey is HEZUQOCSBBTBCA-FKEVBZDZSA-N. The full InChI is InChI=1S/C27H41NO3/c1-15(2)27(16(3)4)12-10-22-18-8-7-17-13-19(24(30)31)20(23(28)29)14-25(17,5)21(18)9-11-26(22,27)6/h7,13,15-16,18,20-22H,8-12,14H2,1-6H3,(H2,28,29)(H,30,31)/t18-,20?,21-,22+,25+,26+/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-2-carbamoyl-10,13-dimethyl-17,17-di(propan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
(8R,9R,10R,13S,14S)-2-carbamoyl-10,13-dimethyl-17,17-di(propan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 427.63 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-2-carbamoyl-10,13-dimethyl-17,17-di(propan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 57076154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).