[(10S,13R)-17-[5-(2-cyanoethylamino)-5-oxopentan-2-yl]-12-hydroxy-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-methylbutanoate

C32H52N2O4 — CID 59957452

About [(10S,13R)-17-[5-(2-cyanoethylamino)-5-oxopentan-2-yl]-12-hydroxy-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-methylbutanoate

[(10S,13R)-17-[5-(2-cyanoethylamino)-5-oxopentan-2-yl]-12-hydroxy-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-methylbutanoate (PubChem CID 59957452) has the molecular formula C32H52N2O4 and a molecular weight of 528.78 g/mol. Its IUPAC name is [(10S,13R)-17-[5-(2-cyanoethylamino)-5-oxopentan-2-yl]-12-hydroxy-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-methylbutanoate.

Molecular Properties

• Compound Name: [(10S,13R)-17-[5-(2-cyanoethylamino)-5-oxopentan-2-yl]-12-hydroxy-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-methylbutanoate
• PubChem CID: 59957452
• Molecular Formula: C32H52N2O4
• Molecular Weight: 528.78 g/mol
• Exact Mass: 528.39
• IUPAC Name: [(10S,13R)-17-[5-(2-cyanoethylamino)-5-oxopentan-2-yl]-12-hydroxy-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-methylbutanoate
• SMILES: CCC(C)C(=O)OC1CC[C@@]2(C)C(CCC3C2CC(O)[C@]2(C)C(C(C)CCC(=O)NCCC#N)CCC32)C1
• InChI: InChI=1S/C32H52N2O4/c1-6-20(2)30(37)38-23-14-15-31(4)22(18-23)9-10-24-26-12-11-25(32(26,5)28(35)19-27(24)31)21(3)8-13-29(36)34-17-7-16-33/h20-28,35H,6-15,17-19H2,1-5H3,(H,34,36)/t20?,21?,22?,23?,24?,25?,26?,27?,28?,31-,32+/m0/s1
• InChIKey: NITSUGTVIXKGHC-AVGCZMCOSA-N
• XLogP: 6.02
• TPSA: 99.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.78
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
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 [(10S,13R)-17-[5-(2-cyanoethylamino)-5-oxopentan-2-yl]-12-hydroxy-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-methylbutanoate?

The IUPAC name of [(10S,13R)-17-[5-(2-cyanoethylamino)-5-oxopentan-2-yl]-12-hydroxy-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-methylbutanoate (CID 59957452) is [(10S,13R)-17-[5-(2-cyanoethylamino)-5-oxopentan-2-yl]-12-hydroxy-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-methylbutanoate.

What is the SMILES notation for [(10S,13R)-17-[5-(2-cyanoethylamino)-5-oxopentan-2-yl]-12-hydroxy-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-methylbutanoate?

The canonical SMILES for [(10S,13R)-17-[5-(2-cyanoethylamino)-5-oxopentan-2-yl]-12-hydroxy-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-methylbutanoate is CCC(C)C(=O)OC1CC[C@@]2(C)C(CCC3C2CC(O)[C@]2(C)C(C(C)CCC(=O)NCCC#N)CCC32)C1.

What is the InChIKey of [(10S,13R)-17-[5-(2-cyanoethylamino)-5-oxopentan-2-yl]-12-hydroxy-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-methylbutanoate?

The InChIKey is NITSUGTVIXKGHC-AVGCZMCOSA-N. The full InChI is InChI=1S/C32H52N2O4/c1-6-20(2)30(37)38-23-14-15-31(4)22(18-23)9-10-24-26-12-11-25(32(26,5)28(35)19-27(24)31)21(3)8-13-29(36)34-17-7-16-33/h20-28,35H,6-15,17-19H2,1-5H3,(H,34,36)/t20?,21?,22?,23?,24?,25?,26?,27?,28?,31-,32+/m0/s1.

What are the key properties of [(10S,13R)-17-[5-(2-cyanoethylamino)-5-oxopentan-2-yl]-12-hydroxy-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-methylbutanoate?

[(10S,13R)-17-[5-(2-cyanoethylamino)-5-oxopentan-2-yl]-12-hydroxy-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-methylbutanoate has a molecular weight of 528.78 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S,13R)-17-[5-(2-cyanoethylamino)-5-oxopentan-2-yl]-12-hydroxy-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-methylbutanoate is sourced from PubChem (CID 59957452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).