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

C27H45NO3 — CID 45483117

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

(3S,8R,9S,10S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 45483117) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is (3S,8R,9S,10S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,8R,9S,10S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
• PubChem CID: 45483117
• Molecular Formula: C27H45NO3
• Molecular Weight: 431.66 g/mol
• Exact Mass: 431.34
• IUPAC Name: (3S,8R,9S,10S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
• SMILES: CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C27H45NO3/c1-16(2)28(17(3)4)24(29)23-10-9-21-20-8-7-19-15-18(25(30)31)11-13-26(19,5)22(20)12-14-27(21,23)6/h16-23H,7-15H2,1-6H3,(H,30,31)/t18-,19?,20-,21-,22-,23+,26-,27-/m0/s1
• InChIKey: IPHMACNTNTZLSQ-NNDCJCJGSA-N
• XLogP: 5.99
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.66
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?

The IUPAC name of (3S,8R,9S,10S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (CID 45483117) is (3S,8R,9S,10S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.

What is the SMILES notation for (3S,8R,9S,10S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?

The canonical SMILES for (3S,8R,9S,10S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.

What is the InChIKey of (3S,8R,9S,10S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?

The InChIKey is IPHMACNTNTZLSQ-NNDCJCJGSA-N. The full InChI is InChI=1S/C27H45NO3/c1-16(2)28(17(3)4)24(29)23-10-9-21-20-8-7-19-15-18(25(30)31)11-13-26(19,5)22(20)12-14-27(21,23)6/h16-23H,7-15H2,1-6H3,(H,30,31)/t18-,19?,20-,21-,22-,23+,26-,27-/m0/s1.

What are the key properties of (3S,8R,9S,10S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?

(3S,8R,9S,10S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 431.66 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 45483117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).