[(3S,10R,13R,17R)-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] N-[6-(3-butanoyl-4-oxopyrrolidin-1-yl)-6-oxohexyl]carbamate

C42H68N2O5 — CID 118219400

About [(3S,10R,13R,17R)-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] N-[6-(3-butanoyl-4-oxopyrrolidin-1-yl)-6-oxohexyl]carbamate

[(3S,10R,13R,17R)-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] N-[6-(3-butanoyl-4-oxopyrrolidin-1-yl)-6-oxohexyl]carbamate (PubChem CID 118219400) has the molecular formula C42H68N2O5 and a molecular weight of 681.01 g/mol. Its IUPAC name is [(3S,10R,13R,17R)-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] N-[6-(3-butanoyl-4-oxopyrrolidin-1-yl)-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: [(3S,10R,13R,17R)-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] N-[6-(3-butanoyl-4-oxopyrrolidin-1-yl)-6-oxohexyl]carbamate
• PubChem CID: 118219400
• Molecular Formula: C42H68N2O5
• Molecular Weight: 681.01 g/mol
• Exact Mass: 680.51
• IUPAC Name: [(3S,10R,13R,17R)-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] N-[6-(3-butanoyl-4-oxopyrrolidin-1-yl)-6-oxohexyl]carbamate
• SMILES: CCCC(=O)C1CN(C(=O)CCCCCNC(=O)O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3C(C)CCCC(C)C)C2)CC1=O
• InChI: InChI=1S/C42H68N2O5/c1-7-12-37(45)33-26-44(27-38(33)46)39(47)15-9-8-10-24-43-40(48)49-31-20-22-41(5)30(25-31)16-17-32-35-19-18-34(29(4)14-11-13-28(2)3)42(35,6)23-21-36(32)41/h16,28-29,31-36H,7-15,17-27H2,1-6H3,(H,43,48)/t29?,31-,32?,33?,34+,35?,36?,41-,42+/m0/s1
• InChIKey: ZQXHRFIFWKNZDH-NFYHXLRHSA-N
• XLogP: 9.08
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.01
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13R,17R)-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] N-[6-(3-butanoyl-4-oxopyrrolidin-1-yl)-6-oxohexyl]carbamate?

The IUPAC name of [(3S,10R,13R,17R)-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] N-[6-(3-butanoyl-4-oxopyrrolidin-1-yl)-6-oxohexyl]carbamate (CID 118219400) is [(3S,10R,13R,17R)-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] N-[6-(3-butanoyl-4-oxopyrrolidin-1-yl)-6-oxohexyl]carbamate.

What is the SMILES notation for [(3S,10R,13R,17R)-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] N-[6-(3-butanoyl-4-oxopyrrolidin-1-yl)-6-oxohexyl]carbamate?

The canonical SMILES for [(3S,10R,13R,17R)-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] N-[6-(3-butanoyl-4-oxopyrrolidin-1-yl)-6-oxohexyl]carbamate is CCCC(=O)C1CN(C(=O)CCCCCNC(=O)O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3C(C)CCCC(C)C)C2)CC1=O.

What is the InChIKey of [(3S,10R,13R,17R)-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] N-[6-(3-butanoyl-4-oxopyrrolidin-1-yl)-6-oxohexyl]carbamate?

The InChIKey is ZQXHRFIFWKNZDH-NFYHXLRHSA-N. The full InChI is InChI=1S/C42H68N2O5/c1-7-12-37(45)33-26-44(27-38(33)46)39(47)15-9-8-10-24-43-40(48)49-31-20-22-41(5)30(25-31)16-17-32-35-19-18-34(29(4)14-11-13-28(2)3)42(35,6)23-21-36(32)41/h16,28-29,31-36H,7-15,17-27H2,1-6H3,(H,43,48)/t29?,31-,32?,33?,34+,35?,36?,41-,42+/m0/s1.

What are the key properties of [(3S,10R,13R,17R)-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] N-[6-(3-butanoyl-4-oxopyrrolidin-1-yl)-6-oxohexyl]carbamate?

[(3S,10R,13R,17R)-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] N-[6-(3-butanoyl-4-oxopyrrolidin-1-yl)-6-oxohexyl]carbamate has a molecular weight of 681.01 g/mol, XLogP of 9.08, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,13R,17R)-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] N-[6-(3-butanoyl-4-oxopyrrolidin-1-yl)-6-oxohexyl]carbamate is sourced from PubChem (CID 118219400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).