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

C27H39NO3 — CID 45483109

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

(8S,9S,10R,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 45483109) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
• PubChem CID: 45483109
• Molecular Formula: C27H39NO3
• Molecular Weight: 425.61 g/mol
• Exact Mass: 425.29
• IUPAC Name: (8S,9S,10R,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
• SMILES: CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3C=C[C@]12C)C(C)C
• InChI: InChI=1S/C27H39NO3/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/h7,12,14-17,20-23H,8-11,13H2,1-6H3,(H,30,31)/t20-,21-,22-,23+,26-,27-/m0/s1
• InChIKey: MESBERRLWVPOKD-JRZBRKEGSA-N
• XLogP: 5.61
• 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	425.61
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (8S,9S,10R,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (CID 45483109) is (8S,9S,10R,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.

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

The canonical SMILES for (8S,9S,10R,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3C=C[C@]12C)C(C)C.

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

The InChIKey is MESBERRLWVPOKD-JRZBRKEGSA-N. The full InChI is InChI=1S/C27H39NO3/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/h7,12,14-17,20-23H,8-11,13H2,1-6H3,(H,30,31)/t20-,21-,22-,23+,26-,27-/m0/s1.

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

(8S,9S,10R,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 425.61 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 45483109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).