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

C27H41NO3 — CID 126617912

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

(1R,8S,9S,10S,13S,14S)-1-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 126617912) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is (1R,8S,9S,10S,13S,14S)-1-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

• Compound Name: (1R,8S,9S,10S,13S,14S)-1-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
• PubChem CID: 126617912
• Molecular Formula: C27H41NO3
• Molecular Weight: 427.63 g/mol
• Exact Mass: 427.31
• IUPAC Name: (1R,8S,9S,10S,13S,14S)-1-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
• SMILES: CC(C)N(C(=O)[C@@H]1CC(C(=O)O)=CC2=CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@]21C)C(C)C
• InChI: InChI=1S/C27H41NO3/c1-16(2)28(17(3)4)24(29)23-15-18(25(30)31)14-19-9-10-20-21-8-7-12-26(21,5)13-11-22(20)27(19,23)6/h9,14,16-17,20-23H,7-8,10-13,15H2,1-6H3,(H,30,31)/t20-,21-,22-,23-,26-,27-/m0/s1
• InChIKey: BMLYMMWTIQEPQW-JJAANBCZSA-N
• XLogP: 5.83
• 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	427.63
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (1R,8S,9S,10S,13S,14S)-1-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (CID 126617912) is (1R,8S,9S,10S,13S,14S)-1-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.

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

The canonical SMILES for (1R,8S,9S,10S,13S,14S)-1-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is CC(C)N(C(=O)[C@@H]1CC(C(=O)O)=CC2=CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@]21C)C(C)C.

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

The InChIKey is BMLYMMWTIQEPQW-JJAANBCZSA-N. The full InChI is InChI=1S/C27H41NO3/c1-16(2)28(17(3)4)24(29)23-15-18(25(30)31)14-19-9-10-20-21-8-7-12-26(21,5)13-11-22(20)27(19,23)6/h9,14,16-17,20-23H,7-8,10-13,15H2,1-6H3,(H,30,31)/t20-,21-,22-,23-,26-,27-/m0/s1.

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

(1R,8S,9S,10S,13S,14S)-1-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 427.63 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8S,9S,10S,13S,14S)-1-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 126617912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).