(8S,9S,13S,14S)-17-(benzhydrylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid

C33H35NO3 — CID 54134543

About (8S,9S,13S,14S)-17-(benzhydrylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid

(8S,9S,13S,14S)-17-(benzhydrylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 54134543) has the molecular formula C33H35NO3 and a molecular weight of 493.65 g/mol. Its IUPAC name is (8S,9S,13S,14S)-17-(benzhydrylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

• Compound Name: (8S,9S,13S,14S)-17-(benzhydrylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
• PubChem CID: 54134543
• Molecular Formula: C33H35NO3
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.26
• IUPAC Name: (8S,9S,13S,14S)-17-(benzhydrylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
• SMILES: C[C@]12CC[C@@H]3c4ccc(C(=O)O)cc4CC[C@H]3[C@@H]1CCC2C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H35NO3/c1-33-19-18-26-25-14-13-24(32(36)37)20-23(25)12-15-27(26)28(33)16-17-29(33)31(35)34-30(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,13-14,20,26-30H,12,15-19H2,1H3,(H,34,35)(H,36,37)/t26-,27-,28+,29?,33+/m1/s1
• InChIKey: NWTBGRNUAXQKSZ-YOIFBMPCSA-N
• XLogP: 6.76
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-17-(benzhydrylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?

The IUPAC name of (8S,9S,13S,14S)-17-(benzhydrylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid (CID 54134543) is (8S,9S,13S,14S)-17-(benzhydrylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid.

What is the SMILES notation for (8S,9S,13S,14S)-17-(benzhydrylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?

The canonical SMILES for (8S,9S,13S,14S)-17-(benzhydrylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid is C[C@]12CC[C@@H]3c4ccc(C(=O)O)cc4CC[C@H]3[C@@H]1CCC2C(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of (8S,9S,13S,14S)-17-(benzhydrylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?

The InChIKey is NWTBGRNUAXQKSZ-YOIFBMPCSA-N. The full InChI is InChI=1S/C33H35NO3/c1-33-19-18-26-25-14-13-24(32(36)37)20-23(25)12-15-27(26)28(33)16-17-29(33)31(35)34-30(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,13-14,20,26-30H,12,15-19H2,1H3,(H,34,35)(H,36,37)/t26-,27-,28+,29?,33+/m1/s1.

What are the key properties of (8S,9S,13S,14S)-17-(benzhydrylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?

(8S,9S,13S,14S)-17-(benzhydrylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 493.65 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,13S,14S)-17-(benzhydrylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 54134543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).