[(3S,8S,10R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-2-methylbenzoate

C34H51NO2 — CID 129259219

About [(3S,8S,10R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-2-methylbenzoate

[(3S,8S,10R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-2-methylbenzoate (PubChem CID 129259219) has the molecular formula C34H51NO2 and a molecular weight of 505.79 g/mol. Its IUPAC name is [(3S,8S,10R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-2-methylbenzoate.

Molecular Properties

• Compound Name: [(3S,8S,10R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-2-methylbenzoate
• PubChem CID: 129259219
• Molecular Formula: C34H51NO2
• Molecular Weight: 505.79 g/mol
• Exact Mass: 505.39
• IUPAC Name: [(3S,8S,10R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-2-methylbenzoate
• SMILES: Cc1cc(N)ccc1C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4CC[C@H]([C@H](C)CCCC(C)C)C4CCC32)C1
• InChI: InChI=1S/C34H51NO2/c1-21(2)7-6-8-22(3)27-13-14-30-29(27)15-16-32-31(30)11-9-24-20-26(17-18-34(24,32)5)37-33(36)28-12-10-25(35)19-23(28)4/h9-10,12,19,21-22,26-27,29-32H,6-8,11,13-18,20,35H2,1-5H3/t22-,26+,27-,29?,30?,31+,32?,34+/m1/s1
• InChIKey: HTXVDGZSIWHTJI-KXYDDDAZSA-N
• XLogP: 8.75
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.79
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 [(3S,8S,10R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-2-methylbenzoate?

The IUPAC name of [(3S,8S,10R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-2-methylbenzoate (CID 129259219) is [(3S,8S,10R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-2-methylbenzoate.

What is the SMILES notation for [(3S,8S,10R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-2-methylbenzoate?

The canonical SMILES for [(3S,8S,10R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-2-methylbenzoate is Cc1cc(N)ccc1C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4CC[C@H]([C@H](C)CCCC(C)C)C4CCC32)C1.

What is the InChIKey of [(3S,8S,10R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-2-methylbenzoate?

The InChIKey is HTXVDGZSIWHTJI-KXYDDDAZSA-N. The full InChI is InChI=1S/C34H51NO2/c1-21(2)7-6-8-22(3)27-13-14-30-29(27)15-16-32-31(30)11-9-24-20-26(17-18-34(24,32)5)37-33(36)28-12-10-25(35)19-23(28)4/h9-10,12,19,21-22,26-27,29-32H,6-8,11,13-18,20,35H2,1-5H3/t22-,26+,27-,29?,30?,31+,32?,34+/m1/s1.

What are the key properties of [(3S,8S,10R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-2-methylbenzoate?

[(3S,8S,10R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-2-methylbenzoate has a molecular weight of 505.79 g/mol, XLogP of 8.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,10R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-2-methylbenzoate is sourced from PubChem (CID 129259219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).