[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 3,5-diaminobenzoate

C34H54N2O2 — CID 151713075

About [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 3,5-diaminobenzoate

[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 3,5-diaminobenzoate (PubChem CID 151713075) has the molecular formula C34H54N2O2 and a molecular weight of 522.82 g/mol. Its IUPAC name is [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 3,5-diaminobenzoate
• PubChem CID: 151713075
• Molecular Formula: C34H54N2O2
• Molecular Weight: 522.82 g/mol
• Exact Mass: 522.42
• IUPAC Name: [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 3,5-diaminobenzoate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1C(OC(=O)c2cc(N)cc(N)c2)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C34H54N2O2/c1-21(2)9-8-10-22(3)31-30(38-32(37)23-17-25(35)19-26(36)18-23)20-29-27-13-12-24-11-6-7-15-33(24,4)28(27)14-16-34(29,31)5/h17-19,21-22,24,27-31H,6-16,20,35-36H2,1-5H3/t22-,24?,27-,28+,29+,30?,31+,33+,34+/m1/s1
• InChIKey: RGYRPBBHPCFIDY-TWLBPOEASA-N
• XLogP: 8.50
• TPSA: 78.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.82
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 3,5-diaminobenzoate?

The IUPAC name of [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 3,5-diaminobenzoate (CID 151713075) is [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 3,5-diaminobenzoate.

What is the SMILES notation for [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 3,5-diaminobenzoate?

The canonical SMILES for [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 3,5-diaminobenzoate is CC(C)CCC[C@@H](C)[C@H]1C(OC(=O)c2cc(N)cc(N)c2)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 3,5-diaminobenzoate?

The InChIKey is RGYRPBBHPCFIDY-TWLBPOEASA-N. The full InChI is InChI=1S/C34H54N2O2/c1-21(2)9-8-10-22(3)31-30(38-32(37)23-17-25(35)19-26(36)18-23)20-29-27-13-12-24-11-6-7-15-33(24,4)28(27)14-16-34(29,31)5/h17-19,21-22,24,27-31H,6-16,20,35-36H2,1-5H3/t22-,24?,27-,28+,29+,30?,31+,33+,34+/m1/s1.

What are the key properties of [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 3,5-diaminobenzoate?

[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 3,5-diaminobenzoate has a molecular weight of 522.82 g/mol, XLogP of 8.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 3,5-diaminobenzoate is sourced from PubChem (CID 151713075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).