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

C35H58N2O6 — CID 155639741

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

bis(carboxymethyl)-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl]-methanidylazanium (PubChem CID 155639741) has the molecular formula C35H58N2O6 and a molecular weight of 602.86 g/mol. Its IUPAC name is bis(carboxymethyl)-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl]-methanidylazanium.

Molecular Properties

• Compound Name: bis(carboxymethyl)-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl]-methanidylazanium
• PubChem CID: 155639741
• Molecular Formula: C35H58N2O6
• Molecular Weight: 602.86 g/mol
• Exact Mass: 602.43
• IUPAC Name: bis(carboxymethyl)-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl]-methanidylazanium
• SMILES: [CH2-][N+](CCNC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C35H58N2O6/c1-23(2)8-7-9-24(3)28-12-13-29-27-11-10-25-20-26(14-16-34(25,4)30(27)15-17-35(28,29)5)43-33(42)36-18-19-37(6,21-31(38)39)22-32(40)41/h10,23-24,26-30H,6-9,11-22H2,1-5H3,(H,36,42)(H,38,39)(H,40,41)/t24-,26+,27+,28-,29+,30+,34+,35-/m1/s1
• InChIKey: OFBSXDIXPTWDMG-DSCPWQDPSA-N
• XLogP: 6.90
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.86
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of bis(carboxymethyl)-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl]-methanidylazanium (CID 155639741) is bis(carboxymethyl)-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl]-methanidylazanium.

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

The canonical SMILES for bis(carboxymethyl)-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl]-methanidylazanium is [CH2-][N+](CCNC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)(CC(=O)O)CC(=O)O.

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

The InChIKey is OFBSXDIXPTWDMG-DSCPWQDPSA-N. The full InChI is InChI=1S/C35H58N2O6/c1-23(2)8-7-9-24(3)28-12-13-29-27-11-10-25-20-26(14-16-34(25,4)30(27)15-17-35(28,29)5)43-33(42)36-18-19-37(6,21-31(38)39)22-32(40)41/h10,23-24,26-30H,6-9,11-22H2,1-5H3,(H,36,42)(H,38,39)(H,40,41)/t24-,26+,27+,28-,29+,30+,34+,35-/m1/s1.

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

bis(carboxymethyl)-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl]-methanidylazanium has a molecular weight of 602.86 g/mol, XLogP of 6.90, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carboxymethyl)-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl]-methanidylazanium is sourced from PubChem (CID 155639741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).