(8S,9R,10R,13S,14S)-2-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid

C27H45NO3 — CID 57264582

IUPAC(8S,9R,10R,13S,14S)-2-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid
SMILESCC(C)N(C(=O)C1CCC2(C(=O)O)CC[C@@H]3[C@@H](CC[C@]4(C)CCC[C@@H]34)[C@@]2(C)C1)C(C)C
InChIInChI=1S/C27H45NO3/c1-17(2)28(18(3)4)23(29)19-9-14-27(24(30)31)15-10-20-21-8-7-12-25(21,5)13-11-22(20)26(27,6)16-19/h17-22H,7-16H2,1-6H3,(H,30,31)/t19?,20-,21-,22+,25-,26+,27?/m0/s1
InChIKeyJNNXMPHOJSBLGU-NYJMBORWSA-N
MW431.66 g/mol
LogP6.14
Rot. Bonds4

About (8S,9R,10R,13S,14S)-2-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid

(8S,9R,10R,13S,14S)-2-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid (PubChem CID 57264582) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-2-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-2-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid
PubChem CID57264582
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Name(8S,9R,10R,13S,14S)-2-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid
SMILESCC(C)N(C(=O)C1CCC2(C(=O)O)CC[C@@H]3[C@@H](CC[C@]4(C)CCC[C@@H]34)[C@@]2(C)C1)C(C)C
InChIInChI=1S/C27H45NO3/c1-17(2)28(18(3)4)23(29)19-9-14-27(24(30)31)15-10-20-21-8-7-12-25(21,5)13-11-22(20)26(27,6)16-19/h17-22H,7-16H2,1-6H3,(H,30,31)/t19?,20-,21-,22+,25-,26+,27?/m0/s1
InChIKeyJNNXMPHOJSBLGU-NYJMBORWSA-N
XLogP6.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,9R,10R,13S,14S)-2-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-2-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid?
The IUPAC name of (8S,9R,10R,13S,14S)-2-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid (CID 57264582) is (8S,9R,10R,13S,14S)-2-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid.
What is the SMILES notation for (8S,9R,10R,13S,14S)-2-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid?
The canonical SMILES for (8S,9R,10R,13S,14S)-2-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid is CC(C)N(C(=O)C1CCC2(C(=O)O)CC[C@@H]3[C@@H](CC[C@]4(C)CCC[C@@H]34)[C@@]2(C)C1)C(C)C.
What is the InChIKey of (8S,9R,10R,13S,14S)-2-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid?
The InChIKey is JNNXMPHOJSBLGU-NYJMBORWSA-N. The full InChI is InChI=1S/C27H45NO3/c1-17(2)28(18(3)4)23(29)19-9-14-27(24(30)31)15-10-20-21-8-7-12-25(21,5)13-11-22(20)26(27,6)16-19/h17-22H,7-16H2,1-6H3,(H,30,31)/t19?,20-,21-,22+,25-,26+,27?/m0/s1.
What are the key properties of (8S,9R,10R,13S,14S)-2-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid?
(8S,9R,10R,13S,14S)-2-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid has a molecular weight of 431.66 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-2-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid is sourced from PubChem (CID 57264582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).