ethyl 1-[6-[[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]hexyl]-4-oxopyrrolidine-3-carboxylate

C41H68N2O5 — CID 142800246

About ethyl 1-[6-[[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]hexyl]-4-oxopyrrolidine-3-carboxylate

ethyl 1-[6-[[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]hexyl]-4-oxopyrrolidine-3-carboxylate (PubChem CID 142800246) has the molecular formula C41H68N2O5 and a molecular weight of 669.00 g/mol. Its IUPAC name is ethyl 1-[6-[[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]hexyl]-4-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[6-[[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]hexyl]-4-oxopyrrolidine-3-carboxylate
• PubChem CID: 142800246
• Molecular Formula: C41H68N2O5
• Molecular Weight: 669.00 g/mol
• Exact Mass: 668.51
• IUPAC Name: ethyl 1-[6-[[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]hexyl]-4-oxopyrrolidine-3-carboxylate
• SMILES: CCOC(=O)C1CN(CCCCCCNC(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)CC1=O
• InChI: InChI=1S/C41H68N2O5/c1-7-47-38(45)33-26-43(27-37(33)44)24-11-9-8-10-23-42-39(46)48-31-19-21-40(5)30(25-31)15-16-32-35-18-17-34(29(4)14-12-13-28(2)3)41(35,6)22-20-36(32)40/h15,28-29,31-36H,7-14,16-27H2,1-6H3,(H,42,46)
• InChIKey: LLZKUTUOLUNZNU-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.00
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 ethyl 1-[6-[[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]hexyl]-4-oxopyrrolidine-3-carboxylate?

The IUPAC name of ethyl 1-[6-[[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]hexyl]-4-oxopyrrolidine-3-carboxylate (CID 142800246) is ethyl 1-[6-[[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]hexyl]-4-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[6-[[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]hexyl]-4-oxopyrrolidine-3-carboxylate?

The canonical SMILES for ethyl 1-[6-[[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]hexyl]-4-oxopyrrolidine-3-carboxylate is CCOC(=O)C1CN(CCCCCCNC(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)CC1=O.

What is the InChIKey of ethyl 1-[6-[[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]hexyl]-4-oxopyrrolidine-3-carboxylate?

The InChIKey is LLZKUTUOLUNZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68N2O5/c1-7-47-38(45)33-26-43(27-37(33)44)24-11-9-8-10-23-42-39(46)48-31-19-21-40(5)30(25-31)15-16-32-35-18-17-34(29(4)14-12-13-28(2)3)41(35,6)22-20-36(32)40/h15,28-29,31-36H,7-14,16-27H2,1-6H3,(H,42,46).

What are the key properties of ethyl 1-[6-[[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]hexyl]-4-oxopyrrolidine-3-carboxylate?

ethyl 1-[6-[[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]hexyl]-4-oxopyrrolidine-3-carboxylate has a molecular weight of 669.00 g/mol, XLogP of 8.75, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[6-[[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]hexyl]-4-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 142800246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).