[(3R)-3-[(3R,6R,7R,9S,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-(2,4-dimethylpentan-3-yl)carbamate

C33H59NO4 — CID 122596682

About [(3R)-3-[(3R,6R,7R,9S,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-(2,4-dimethylpentan-3-yl)carbamate

[(3R)-3-[(3R,6R,7R,9S,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-(2,4-dimethylpentan-3-yl)carbamate (PubChem CID 122596682) has the molecular formula C33H59NO4 and a molecular weight of 533.84 g/mol. Its IUPAC name is [(3R)-3-[(3R,6R,7R,9S,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-(2,4-dimethylpentan-3-yl)carbamate.

Molecular Properties

• Compound Name: [(3R)-3-[(3R,6R,7R,9S,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-(2,4-dimethylpentan-3-yl)carbamate
• PubChem CID: 122596682
• Molecular Formula: C33H59NO4
• Molecular Weight: 533.84 g/mol
• Exact Mass: 533.44
• IUPAC Name: [(3R)-3-[(3R,6R,7R,9S,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-(2,4-dimethylpentan-3-yl)carbamate
• SMILES: CC[C@H]1C(O)C2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)NC(C(C)C)C(C)C)CC[C@@H]23)C2(C)CC[C@@H](O)CC12
• InChI: InChI=1S/C33H59NO4/c1-9-23-27-18-22(35)12-15-33(27,8)26-13-16-32(7)24(10-11-25(32)28(26)30(23)36)21(6)14-17-38-31(37)34-29(19(2)3)20(4)5/h19-30,35-36H,9-18H2,1-8H3,(H,34,37)/t21-,22-,23-,24-,25+,26+,27?,28?,30?,32-,33?/m1/s1
• InChIKey: KAQNDACPFDSPFJ-FKMHLGBLSA-N
• XLogP: 7.05
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.84
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(3R,6R,7R,9S,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-(2,4-dimethylpentan-3-yl)carbamate?

The IUPAC name of [(3R)-3-[(3R,6R,7R,9S,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-(2,4-dimethylpentan-3-yl)carbamate (CID 122596682) is [(3R)-3-[(3R,6R,7R,9S,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-(2,4-dimethylpentan-3-yl)carbamate.

What is the SMILES notation for [(3R)-3-[(3R,6R,7R,9S,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-(2,4-dimethylpentan-3-yl)carbamate?

The canonical SMILES for [(3R)-3-[(3R,6R,7R,9S,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-(2,4-dimethylpentan-3-yl)carbamate is CC[C@H]1C(O)C2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)NC(C(C)C)C(C)C)CC[C@@H]23)C2(C)CC[C@@H](O)CC12.

What is the InChIKey of [(3R)-3-[(3R,6R,7R,9S,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-(2,4-dimethylpentan-3-yl)carbamate?

The InChIKey is KAQNDACPFDSPFJ-FKMHLGBLSA-N. The full InChI is InChI=1S/C33H59NO4/c1-9-23-27-18-22(35)12-15-33(27,8)26-13-16-32(7)24(10-11-25(32)28(26)30(23)36)21(6)14-17-38-31(37)34-29(19(2)3)20(4)5/h19-30,35-36H,9-18H2,1-8H3,(H,34,37)/t21-,22-,23-,24-,25+,26+,27?,28?,30?,32-,33?/m1/s1.

What are the key properties of [(3R)-3-[(3R,6R,7R,9S,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-(2,4-dimethylpentan-3-yl)carbamate?

[(3R)-3-[(3R,6R,7R,9S,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-(2,4-dimethylpentan-3-yl)carbamate has a molecular weight of 533.84 g/mol, XLogP of 7.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[(3R,6R,7R,9S,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-(2,4-dimethylpentan-3-yl)carbamate is sourced from PubChem (CID 122596682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).