[(10R,13R,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] 3,5-diamino-2-methoxybenzoate

C35H54N2O3 — CID 68816054

About [(10R,13R,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] 3,5-diamino-2-methoxybenzoate

[(10R,13R,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] 3,5-diamino-2-methoxybenzoate (PubChem CID 68816054) has the molecular formula C35H54N2O3 and a molecular weight of 550.83 g/mol. Its IUPAC name is [(10R,13R,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] 3,5-diamino-2-methoxybenzoate.

Molecular Properties

• Compound Name: [(10R,13R,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] 3,5-diamino-2-methoxybenzoate
• PubChem CID: 68816054
• Molecular Formula: C35H54N2O3
• Molecular Weight: 550.83 g/mol
• Exact Mass: 550.41
• IUPAC Name: [(10R,13R,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] 3,5-diamino-2-methoxybenzoate
• SMILES: COc1c(N)cc(N)cc1C(=O)OC1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C35H54N2O3/c1-21(2)8-7-9-22(3)28-12-13-29-26-11-10-23-18-25(14-16-34(23,4)30(26)15-17-35(28,29)5)40-33(38)27-19-24(36)20-31(37)32(27)39-6/h10,19-22,25-26,28-30H,7-9,11-18,36-37H2,1-6H3/t22-,25?,26?,28-,29?,30?,34+,35-/m1/s1
• InChIKey: XMGCGBZSTARMSJ-LTYQGQNKSA-N
• XLogP: 8.43
• TPSA: 87.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.83
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(10R,13R,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] 3,5-diamino-2-methoxybenzoate?

The IUPAC name of [(10R,13R,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] 3,5-diamino-2-methoxybenzoate (CID 68816054) is [(10R,13R,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] 3,5-diamino-2-methoxybenzoate.

What is the SMILES notation for [(10R,13R,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] 3,5-diamino-2-methoxybenzoate?

The canonical SMILES for [(10R,13R,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] 3,5-diamino-2-methoxybenzoate is COc1c(N)cc(N)cc1C(=O)OC1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.

What is the InChIKey of [(10R,13R,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] 3,5-diamino-2-methoxybenzoate?

The InChIKey is XMGCGBZSTARMSJ-LTYQGQNKSA-N. The full InChI is InChI=1S/C35H54N2O3/c1-21(2)8-7-9-22(3)28-12-13-29-26-11-10-23-18-25(14-16-34(23,4)30(26)15-17-35(28,29)5)40-33(38)27-19-24(36)20-31(37)32(27)39-6/h10,19-22,25-26,28-30H,7-9,11-18,36-37H2,1-6H3/t22-,25?,26?,28-,29?,30?,34+,35-/m1/s1.

What are the key properties of [(10R,13R,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] 3,5-diamino-2-methoxybenzoate?

[(10R,13R,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] 3,5-diamino-2-methoxybenzoate has a molecular weight of 550.83 g/mol, XLogP of 8.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,13R,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] 3,5-diamino-2-methoxybenzoate is sourced from PubChem (CID 68816054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).