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

C32H51NO5 — CID 59957524

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

2-cyanoethyl 4-[(10S,13R)-12-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 59957524) has the molecular formula C32H51NO5 and a molecular weight of 529.76 g/mol. Its IUPAC name is 2-cyanoethyl 4-[(10S,13R)-12-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: 2-cyanoethyl 4-[(10S,13R)-12-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 59957524
• Molecular Formula: C32H51NO5
• Molecular Weight: 529.76 g/mol
• Exact Mass: 529.38
• IUPAC Name: 2-cyanoethyl 4-[(10S,13R)-12-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: CCC(C)C(=O)OC1CC[C@@]2(C)C(CCC3C2CC(O)[C@]2(C)C(C(C)CCC(=O)OCCC#N)CCC32)C1
• InChI: InChI=1S/C32H51NO5/c1-6-20(2)30(36)38-23-14-15-31(4)22(18-23)9-10-24-26-12-11-25(32(26,5)28(34)19-27(24)31)21(3)8-13-29(35)37-17-7-16-33/h20-28,34H,6-15,17-19H2,1-5H3/t20?,21?,22?,23?,24?,25?,26?,27?,28?,31-,32+/m0/s1
• InChIKey: DEHCOQWLFLGPED-AVGCZMCOSA-N
• XLogP: 6.45
• TPSA: 96.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.76
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-cyanoethyl 4-[(10S,13R)-12-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 59957524) is 2-cyanoethyl 4-[(10S,13R)-12-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

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

The canonical SMILES for 2-cyanoethyl 4-[(10S,13R)-12-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is CCC(C)C(=O)OC1CC[C@@]2(C)C(CCC3C2CC(O)[C@]2(C)C(C(C)CCC(=O)OCCC#N)CCC32)C1.

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

The InChIKey is DEHCOQWLFLGPED-AVGCZMCOSA-N. The full InChI is InChI=1S/C32H51NO5/c1-6-20(2)30(36)38-23-14-15-31(4)22(18-23)9-10-24-26-12-11-25(32(26,5)28(34)19-27(24)31)21(3)8-13-29(35)37-17-7-16-33/h20-28,34H,6-15,17-19H2,1-5H3/t20?,21?,22?,23?,24?,25?,26?,27?,28?,31-,32+/m0/s1.

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

2-cyanoethyl 4-[(10S,13R)-12-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 529.76 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyanoethyl 4-[(10S,13R)-12-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 59957524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).