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

C33H53NO6 — CID 59957444

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

[(10S,13R)-17-[5-(2-cyanoethoxy)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate (PubChem CID 59957444) has the molecular formula C33H53NO6 and a molecular weight of 559.79 g/mol. Its IUPAC name is [(10S,13R)-17-[5-(2-cyanoethoxy)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [(10S,13R)-17-[5-(2-cyanoethoxy)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate
• PubChem CID: 59957444
• Molecular Formula: C33H53NO6
• Molecular Weight: 559.79 g/mol
• Exact Mass: 559.39
• IUPAC Name: [(10S,13R)-17-[5-(2-cyanoethoxy)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1CC[C@@]2(C)C(C1)CC(O)C1C2CC(O)[C@]2(C)C(C(C)CCC(=O)OCCC#N)CCC12
• InChI: InChI=1S/C33H53NO6/c1-7-31(3,4)30(38)40-22-13-14-32(5)21(17-22)18-26(35)29-24-11-10-23(33(24,6)27(36)19-25(29)32)20(2)9-12-28(37)39-16-8-15-34/h20-27,29,35-36H,7-14,16-19H2,1-6H3/t20?,21?,22?,23?,24?,25?,26?,27?,29?,32-,33+/m0/s1
• InChIKey: NCWBABLLVZIBIP-XKQSCZHMSA-N
• XLogP: 5.81
• TPSA: 116.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.79
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(10S,13R)-17-[5-(2-cyanoethoxy)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate (CID 59957444) is [(10S,13R)-17-[5-(2-cyanoethoxy)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate.

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

The canonical SMILES for [(10S,13R)-17-[5-(2-cyanoethoxy)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC[C@@]2(C)C(C1)CC(O)C1C2CC(O)[C@]2(C)C(C(C)CCC(=O)OCCC#N)CCC12.

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

The InChIKey is NCWBABLLVZIBIP-XKQSCZHMSA-N. The full InChI is InChI=1S/C33H53NO6/c1-7-31(3,4)30(38)40-22-13-14-32(5)21(17-22)18-26(35)29-24-11-10-23(33(24,6)27(36)19-25(29)32)20(2)9-12-28(37)39-16-8-15-34/h20-27,29,35-36H,7-14,16-19H2,1-6H3/t20?,21?,22?,23?,24?,25?,26?,27?,29?,32-,33+/m0/s1.

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

[(10S,13R)-17-[5-(2-cyanoethoxy)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate has a molecular weight of 559.79 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S,13R)-17-[5-(2-cyanoethoxy)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59957444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).