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

C32H55NO5 — CID 140930200

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

[(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-(methylamino)-4-oxobutanoate (PubChem CID 140930200) has the molecular formula C32H55NO5 and a molecular weight of 533.79 g/mol. Its IUPAC name is [(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-(methylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: [(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-(methylamino)-4-oxobutanoate
• PubChem CID: 140930200
• Molecular Formula: C32H55NO5
• Molecular Weight: 533.79 g/mol
• Exact Mass: 533.41
• IUPAC Name: [(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-(methylamino)-4-oxobutanoate
• SMILES: CCCCCC[C@](C)(O)[C@H]1CCC2C3C[C@H](OC(=O)CCC(=O)NC)[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C32H55NO5/c1-6-7-8-9-16-32(4,37)27-11-10-23-22-20-26(38-29(36)13-12-28(35)33-5)25-19-21(34)14-17-30(25,2)24(22)15-18-31(23,27)3/h21-27,34,37H,6-20H2,1-5H3,(H,33,35)/t21-,22?,23?,24?,25+,26-,27-,30+,31-,32-/m0/s1
• InChIKey: GPNJHNWPGITTFW-QPDPFAFNSA-N
• XLogP: 5.78
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.79
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-(methylamino)-4-oxobutanoate (CID 140930200) is [(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-(methylamino)-4-oxobutanoate.

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

The canonical SMILES for [(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-(methylamino)-4-oxobutanoate is CCCCCC[C@](C)(O)[C@H]1CCC2C3C[C@H](OC(=O)CCC(=O)NC)[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.

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

The InChIKey is GPNJHNWPGITTFW-QPDPFAFNSA-N. The full InChI is InChI=1S/C32H55NO5/c1-6-7-8-9-16-32(4,37)27-11-10-23-22-20-26(38-29(36)13-12-28(35)33-5)25-19-21(34)14-17-30(25,2)24(22)15-18-31(23,27)3/h21-27,34,37H,6-20H2,1-5H3,(H,33,35)/t21-,22?,23?,24?,25+,26-,27-,30+,31-,32-/m0/s1.

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

[(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-(methylamino)-4-oxobutanoate has a molecular weight of 533.79 g/mol, XLogP of 5.78, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 140930200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).