[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S,17R)-6-ethyl-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]butyl] N-(2-pyridin-2-ylethyl)carbamate

C33H52N2O4 — CID 145164952

About [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S,17R)-6-ethyl-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]butyl] N-(2-pyridin-2-ylethyl)carbamate

[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S,17R)-6-ethyl-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]butyl] N-(2-pyridin-2-ylethyl)carbamate (PubChem CID 145164952) has the molecular formula C33H52N2O4 and a molecular weight of 540.79 g/mol. Its IUPAC name is [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S,17R)-6-ethyl-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]butyl] N-(2-pyridin-2-ylethyl)carbamate.

Molecular Properties

• Compound Name: [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S,17R)-6-ethyl-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]butyl] N-(2-pyridin-2-ylethyl)carbamate
• PubChem CID: 145164952
• Molecular Formula: C33H52N2O4
• Molecular Weight: 540.79 g/mol
• Exact Mass: 540.39
• IUPAC Name: [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S,17R)-6-ethyl-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]butyl] N-(2-pyridin-2-ylethyl)carbamate
• SMILES: CC[C@H]1[C@@H](O)[C@@H]2C(CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)NCCc4ccccn4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C33H52N2O4/c1-5-24-28-20-23(36)11-15-33(28,4)27-12-16-32(3)25(9-10-26(32)29(27)30(24)37)21(2)14-19-39-31(38)35-18-13-22-8-6-7-17-34-22/h6-8,17,21,23-30,36-37H,5,9-16,18-20H2,1-4H3,(H,35,38)/t21-,23-,24-,25-,26+,27?,28+,29+,30-,32-,33-/m1/s1
• InChIKey: OHJFGYQRHXCROB-IXZYPMDOSA-N
• XLogP: 6.00
• TPSA: 91.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.79
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S,17R)-6-ethyl-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]butyl] N-(2-pyridin-2-ylethyl)carbamate?

The IUPAC name of [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S,17R)-6-ethyl-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]butyl] N-(2-pyridin-2-ylethyl)carbamate (CID 145164952) is [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S,17R)-6-ethyl-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]butyl] N-(2-pyridin-2-ylethyl)carbamate.

What is the SMILES notation for [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S,17R)-6-ethyl-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]butyl] N-(2-pyridin-2-ylethyl)carbamate?

The canonical SMILES for [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S,17R)-6-ethyl-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]butyl] N-(2-pyridin-2-ylethyl)carbamate is CC[C@H]1[C@@H](O)[C@@H]2C(CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)NCCc4ccccn4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S,17R)-6-ethyl-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]butyl] N-(2-pyridin-2-ylethyl)carbamate?

The InChIKey is OHJFGYQRHXCROB-IXZYPMDOSA-N. The full InChI is InChI=1S/C33H52N2O4/c1-5-24-28-20-23(36)11-15-33(28,4)27-12-16-32(3)25(9-10-26(32)29(27)30(24)37)21(2)14-19-39-31(38)35-18-13-22-8-6-7-17-34-22/h6-8,17,21,23-30,36-37H,5,9-16,18-20H2,1-4H3,(H,35,38)/t21-,23-,24-,25-,26+,27?,28+,29+,30-,32-,33-/m1/s1.

What are the key properties of [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S,17R)-6-ethyl-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]butyl] N-(2-pyridin-2-ylethyl)carbamate?

[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S,17R)-6-ethyl-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]butyl] N-(2-pyridin-2-ylethyl)carbamate has a molecular weight of 540.79 g/mol, XLogP of 6.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S,17R)-6-ethyl-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]butyl] N-(2-pyridin-2-ylethyl)carbamate is sourced from PubChem (CID 145164952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).