[(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-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

C40H65NO5 — CID 59970726

About [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-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

[(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-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 59970726) has the molecular formula C40H65NO5 and a molecular weight of 639.96 g/mol. Its IUPAC name is [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-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: [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-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: 59970726
• Molecular Formula: C40H65NO5
• Molecular Weight: 639.96 g/mol
• Exact Mass: 639.49
• IUPAC Name: [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-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)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)C(C(C)CCC(=O)NCCC45CCC(CC4=O)C5(C)C)CCC32)C1
• InChI: InChI=1S/C40H65NO5/c1-8-24(2)36(45)46-28-16-17-38(6)27(21-28)10-11-29-31-13-12-30(39(31,7)33(42)23-32(29)38)25(3)9-14-35(44)41-20-19-40-18-15-26(22-34(40)43)37(40,4)5/h24-33,42H,8-23H2,1-7H3,(H,41,44)/t24?,25?,26?,27?,28-,29?,30?,31?,32?,33-,38-,39+,40?/m0/s1
• InChIKey: ZROHFKOLSOYCRA-BRVYDICJSA-N
• XLogP: 7.89
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.96
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-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 [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-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 59970726) is [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-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 [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-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 [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-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)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)C(C(C)CCC(=O)NCCC45CCC(CC4=O)C5(C)C)CCC32)C1.

What is the InChIKey of [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-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 ZROHFKOLSOYCRA-BRVYDICJSA-N. The full InChI is InChI=1S/C40H65NO5/c1-8-24(2)36(45)46-28-16-17-38(6)27(21-28)10-11-29-31-13-12-30(39(31,7)33(42)23-32(29)38)25(3)9-14-35(44)41-20-19-40-18-15-26(22-34(40)43)37(40,4)5/h24-33,42H,8-23H2,1-7H3,(H,41,44)/t24?,25?,26?,27?,28-,29?,30?,31?,32?,33-,38-,39+,40?/m0/s1.

What are the key properties of [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-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?

[(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-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 639.96 g/mol, XLogP of 7.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-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 59970726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).