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

C35H58O3 — CID 143705174

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

[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-1-yl] octanoate (PubChem CID 143705174) has the molecular formula C35H58O3 and a molecular weight of 526.85 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-1-yl] octanoate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-1-yl] octanoate
• PubChem CID: 143705174
• Molecular Formula: C35H58O3
• Molecular Weight: 526.85 g/mol
• Exact Mass: 526.44
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-1-yl] octanoate
• SMILES: CCCCCCCC(=O)OC1=C[C@@H](O)CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]34)[C@]21C
• InChI: InChI=1S/C35H58O3/c1-7-8-9-10-11-15-33(37)38-32-23-27(36)22-26-16-17-28-30-19-18-29(25(4)14-12-13-24(2)3)34(30,5)21-20-31(28)35(26,32)6/h16,23-25,27-31,36H,7-15,17-22H2,1-6H3/t25-,27+,28+,29-,30+,31+,34-,35+/m1/s1
• InChIKey: BURVAIDHHNSEGO-XKKIZWAMSA-N
• XLogP: 9.40
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.85
LogP ≤ 5	9.40
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,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-1-yl] octanoate?

The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-1-yl] octanoate (CID 143705174) is [(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-1-yl] octanoate.

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

The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-1-yl] octanoate is CCCCCCCC(=O)OC1=C[C@@H](O)CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]34)[C@]21C.

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

The InChIKey is BURVAIDHHNSEGO-XKKIZWAMSA-N. The full InChI is InChI=1S/C35H58O3/c1-7-8-9-10-11-15-33(37)38-32-23-27(36)22-26-16-17-28-30-19-18-29(25(4)14-12-13-24(2)3)34(30,5)21-20-31(28)35(26,32)6/h16,23-25,27-31,36H,7-15,17-22H2,1-6H3/t25-,27+,28+,29-,30+,31+,34-,35+/m1/s1.

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

[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-1-yl] octanoate has a molecular weight of 526.85 g/mol, XLogP of 9.40, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-1-yl] octanoate is sourced from PubChem (CID 143705174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).