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

C27H39NO3 — CID 53326361

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

(8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-2,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 53326361) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-2,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

• Compound Name: (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-2,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
• PubChem CID: 53326361
• Molecular Formula: C27H39NO3
• Molecular Weight: 425.61 g/mol
• Exact Mass: 425.29
• IUPAC Name: (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-2,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
• SMILES: Cc1cc2c(cc1C(=O)O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)N(C(C)C)C(C)C)CC[C@@H]12
• InChI: InChI=1S/C27H39NO3/c1-15(2)28(16(3)4)25(29)24-10-9-23-20-8-7-18-14-21(26(30)31)17(5)13-22(18)19(20)11-12-27(23,24)6/h13-16,19-20,23-24H,7-12H2,1-6H3,(H,30,31)/t19-,20+,23-,24+,27-/m0/s1
• InChIKey: DVARFDISJQHUDR-XEFJNMLLSA-N
• XLogP: 5.81
• 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	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-2,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid (CID 53326361) is (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-2,13-dimethyl-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,17S)-17-[di(propan-2-yl)carbamoyl]-2,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?

The canonical SMILES for (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-2,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid is Cc1cc2c(cc1C(=O)O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)N(C(C)C)C(C)C)CC[C@@H]12.

What is the InChIKey of (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-2,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?

The InChIKey is DVARFDISJQHUDR-XEFJNMLLSA-N. The full InChI is InChI=1S/C27H39NO3/c1-15(2)28(16(3)4)25(29)24-10-9-23-20-8-7-18-14-21(26(30)31)17(5)13-22(18)19(20)11-12-27(23,24)6/h13-16,19-20,23-24H,7-12H2,1-6H3,(H,30,31)/t19-,20+,23-,24+,27-/m0/s1.

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

(8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-2,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 425.61 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-2,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 53326361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).