[(3S,8S,9S,10R,13S,14S,17R)-17-(1-aminopropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate

C34H59NO2 — CID 101175847

About [(3S,8S,9S,10R,13S,14S,17R)-17-(1-aminopropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate

[(3S,8S,9S,10R,13S,14S,17R)-17-(1-aminopropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate (PubChem CID 101175847) has the molecular formula C34H59NO2 and a molecular weight of 513.85 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S,17R)-17-(1-aminopropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13S,14S,17R)-17-(1-aminopropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate
• PubChem CID: 101175847
• Molecular Formula: C34H59NO2
• Molecular Weight: 513.85 g/mol
• Exact Mass: 513.45
• IUPAC Name: [(3S,8S,9S,10R,13S,14S,17R)-17-(1-aminopropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)CN)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C34H59NO2/c1-5-6-7-8-9-10-11-12-13-14-32(36)37-27-19-21-33(3)26(23-27)15-16-28-30-18-17-29(25(2)24-35)34(30,4)22-20-31(28)33/h15,25,27-31H,5-14,16-24,35H2,1-4H3/t25?,27-,28-,29+,30-,31-,33-,34+/m0/s1
• InChIKey: RVYFOVMUKDFJJI-LZIHQCDKSA-N
• XLogP: 8.99
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.85
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,8S,9S,10R,13S,14S,17R)-17-(1-aminopropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate (CID 101175847) is [(3S,8S,9S,10R,13S,14S,17R)-17-(1-aminopropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate.

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

The canonical SMILES for [(3S,8S,9S,10R,13S,14S,17R)-17-(1-aminopropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)CN)[C@@]4(C)CC[C@@H]32)C1.

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

The InChIKey is RVYFOVMUKDFJJI-LZIHQCDKSA-N. The full InChI is InChI=1S/C34H59NO2/c1-5-6-7-8-9-10-11-12-13-14-32(36)37-27-19-21-33(3)26(23-27)15-16-28-30-18-17-29(25(2)24-35)34(30,4)22-20-31(28)33/h15,25,27-31H,5-14,16-24,35H2,1-4H3/t25?,27-,28-,29+,30-,31-,33-,34+/m0/s1.

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

[(3S,8S,9S,10R,13S,14S,17R)-17-(1-aminopropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate has a molecular weight of 513.85 g/mol, XLogP of 8.99, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13S,14S,17R)-17-(1-aminopropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate is sourced from PubChem (CID 101175847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).