2-[4-[2-[[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]oxycarbonylamino]ethylamino]pent-4-enyldisulfanyl]butanedioic acid

C39H64N2O6S2 — CID 18730631

About 2-[4-[2-[[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]oxycarbonylamino]ethylamino]pent-4-enyldisulfanyl]butanedioic acid

2-[4-[2-[[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]oxycarbonylamino]ethylamino]pent-4-enyldisulfanyl]butanedioic acid (PubChem CID 18730631) has the molecular formula C39H64N2O6S2 and a molecular weight of 721.08 g/mol. Its IUPAC name is 2-[4-[2-[[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]oxycarbonylamino]ethylamino]pent-4-enyldisulfanyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[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]oxycarbonylamino]ethylamino]pent-4-enyldisulfanyl]butanedioic acid
• PubChem CID: 18730631
• Molecular Formula: C39H64N2O6S2
• Molecular Weight: 721.08 g/mol
• Exact Mass: 720.42
• IUPAC Name: 2-[4-[2-[[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]oxycarbonylamino]ethylamino]pent-4-enyldisulfanyl]butanedioic acid
• SMILES: C=C(CCCSSC(CC(=O)O)C(=O)O)NCCNC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1
• InChI: InChI=1S/C39H64N2O6S2/c1-25(2)9-7-10-26(3)31-14-15-32-30-13-12-28-23-29(16-18-38(28,5)33(30)17-19-39(31,32)6)47-37(46)41-21-20-40-27(4)11-8-22-48-49-34(36(44)45)24-35(42)43/h12,25-26,29-34,40H,4,7-11,13-24H2,1-3,5-6H3,(H,41,46)(H,42,43)(H,44,45)
• InChIKey: VVPWLRVIYVAAGX-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 124.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.08
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[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]oxycarbonylamino]ethylamino]pent-4-enyldisulfanyl]butanedioic acid?

The IUPAC name of 2-[4-[2-[[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]oxycarbonylamino]ethylamino]pent-4-enyldisulfanyl]butanedioic acid (CID 18730631) is 2-[4-[2-[[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]oxycarbonylamino]ethylamino]pent-4-enyldisulfanyl]butanedioic acid.

What is the SMILES notation for 2-[4-[2-[[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]oxycarbonylamino]ethylamino]pent-4-enyldisulfanyl]butanedioic acid?

The canonical SMILES for 2-[4-[2-[[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]oxycarbonylamino]ethylamino]pent-4-enyldisulfanyl]butanedioic acid is C=C(CCCSSC(CC(=O)O)C(=O)O)NCCNC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.

What is the InChIKey of 2-[4-[2-[[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]oxycarbonylamino]ethylamino]pent-4-enyldisulfanyl]butanedioic acid?

The InChIKey is VVPWLRVIYVAAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64N2O6S2/c1-25(2)9-7-10-26(3)31-14-15-32-30-13-12-28-23-29(16-18-38(28,5)33(30)17-19-39(31,32)6)47-37(46)41-21-20-40-27(4)11-8-22-48-49-34(36(44)45)24-35(42)43/h12,25-26,29-34,40H,4,7-11,13-24H2,1-3,5-6H3,(H,41,46)(H,42,43)(H,44,45).

What are the key properties of 2-[4-[2-[[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]oxycarbonylamino]ethylamino]pent-4-enyldisulfanyl]butanedioic acid?

2-[4-[2-[[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]oxycarbonylamino]ethylamino]pent-4-enyldisulfanyl]butanedioic acid has a molecular weight of 721.08 g/mol, XLogP of 9.32, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[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]oxycarbonylamino]ethylamino]pent-4-enyldisulfanyl]butanedioic acid is sourced from PubChem (CID 18730631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).