[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-8-oxooctanoate

C41H69NO5 — CID 160732197

About [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-8-oxooctanoate

[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-8-oxooctanoate (PubChem CID 160732197) has the molecular formula C41H69NO5 and a molecular weight of 656.00 g/mol. Its IUPAC name is [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-8-oxooctanoate.

Molecular Properties

• Compound Name: [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-8-oxooctanoate
• PubChem CID: 160732197
• Molecular Formula: C41H69NO5
• Molecular Weight: 656.00 g/mol
• Exact Mass: 655.52
• IUPAC Name: [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-8-oxooctanoate
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4C[C@@H](OC(=O)CCCCCCC(=O)N5C[C@H](CO)C[C@H]5CO)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C41H69NO5/c1-28(2)11-10-12-29(3)35-17-18-36-34-16-15-31-24-33(19-21-40(31,4)37(34)20-22-41(35,36)5)47-39(46)14-9-7-6-8-13-38(45)42-25-30(26-43)23-32(42)27-44/h15,28-30,32-37,43-44H,6-14,16-27H2,1-5H3/t29?,30-,32+,33+,34?,35?,36?,37?,40+,41-/m1/s1
• InChIKey: FVYDPQNGORFPNG-BDTCYJRJSA-N
• XLogP: 8.48
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.00
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-8-oxooctanoate?

The IUPAC name of [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-8-oxooctanoate (CID 160732197) is [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-8-oxooctanoate.

What is the SMILES notation for [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-8-oxooctanoate?

The canonical SMILES for [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-8-oxooctanoate is CC(C)CCCC(C)C1CCC2C3CC=C4C[C@@H](OC(=O)CCCCCCC(=O)N5C[C@H](CO)C[C@H]5CO)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-8-oxooctanoate?

The InChIKey is FVYDPQNGORFPNG-BDTCYJRJSA-N. The full InChI is InChI=1S/C41H69NO5/c1-28(2)11-10-12-29(3)35-17-18-36-34-16-15-31-24-33(19-21-40(31,4)37(34)20-22-41(35,36)5)47-39(46)14-9-7-6-8-13-38(45)42-25-30(26-43)23-32(42)27-44/h15,28-30,32-37,43-44H,6-14,16-27H2,1-5H3/t29?,30-,32+,33+,34?,35?,36?,37?,40+,41-/m1/s1.

What are the key properties of [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-8-oxooctanoate?

[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-8-oxooctanoate has a molecular weight of 656.00 g/mol, XLogP of 8.48, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-8-oxooctanoate is sourced from PubChem (CID 160732197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).