(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-methylindol-1-yl)pentan-1-one

C33H47NO3 — CID 170260003

About (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-methylindol-1-yl)pentan-1-one

(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-methylindol-1-yl)pentan-1-one (PubChem CID 170260003) has the molecular formula C33H47NO3 and a molecular weight of 505.74 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-methylindol-1-yl)pentan-1-one.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-methylindol-1-yl)pentan-1-one
• PubChem CID: 170260003
• Molecular Formula: C33H47NO3
• Molecular Weight: 505.74 g/mol
• Exact Mass: 505.36
• IUPAC Name: (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-methylindol-1-yl)pentan-1-one
• SMILES: Cc1ccc2c(ccn2C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1
• InChI: InChI=1S/C33H47NO3/c1-20-5-9-28-22(17-20)13-16-34(28)30(37)10-6-21(2)25-7-8-26-31-27(12-15-33(25,26)4)32(3)14-11-24(35)18-23(32)19-29(31)36/h5,9,13,16-17,21,23-27,29,31,35-36H,6-8,10-12,14-15,18-19H2,1-4H3/t21-,23+,24-,25-,26+,27+,29+,31+,32+,33-/m1/s1
• InChIKey: JQMBTWSBNVKBBC-ARJSCBOMSA-N
• XLogP: 7.00
• TPSA: 62.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.74
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-methylindol-1-yl)pentan-1-one?

The IUPAC name of (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-methylindol-1-yl)pentan-1-one (CID 170260003) is (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-methylindol-1-yl)pentan-1-one.

What is the SMILES notation for (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-methylindol-1-yl)pentan-1-one?

The canonical SMILES for (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-methylindol-1-yl)pentan-1-one is Cc1ccc2c(ccn2C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1.

What is the InChIKey of (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-methylindol-1-yl)pentan-1-one?

The InChIKey is JQMBTWSBNVKBBC-ARJSCBOMSA-N. The full InChI is InChI=1S/C33H47NO3/c1-20-5-9-28-22(17-20)13-16-34(28)30(37)10-6-21(2)25-7-8-26-31-27(12-15-33(25,26)4)32(3)14-11-24(35)18-23(32)19-29(31)36/h5,9,13,16-17,21,23-27,29,31,35-36H,6-8,10-12,14-15,18-19H2,1-4H3/t21-,23+,24-,25-,26+,27+,29+,31+,32+,33-/m1/s1.

What are the key properties of (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-methylindol-1-yl)pentan-1-one?

(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-methylindol-1-yl)pentan-1-one has a molecular weight of 505.74 g/mol, XLogP of 7.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-methylindol-1-yl)pentan-1-one is sourced from PubChem (CID 170260003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).