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

C25H36O4 — CID 10092407

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

[(6S,10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-6-yl] hexanoate (PubChem CID 10092407) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [(6S,10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-6-yl] hexanoate.

Molecular Properties

• Compound Name: [(6S,10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-6-yl] hexanoate
• PubChem CID: 10092407
• Molecular Formula: C25H36O4
• Molecular Weight: 400.56 g/mol
• Exact Mass: 400.26
• IUPAC Name: [(6S,10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-6-yl] hexanoate
• SMILES: CCCCCC(=O)O[C@H]1CC2C(CC[C@]3(C)C(=O)CCC23)[C@@]2(C)CCC(=O)C=C12
• InChI: InChI=1S/C25H36O4/c1-4-5-6-7-23(28)29-21-15-17-18-8-9-22(27)25(18,3)13-11-19(17)24(2)12-10-16(26)14-20(21)24/h14,17-19,21H,4-13,15H2,1-3H3/t17?,18?,19?,21-,24+,25-/m0/s1
• InChIKey: AMIDPDOKRBRJTC-SOYJQDOISA-N
• XLogP: 5.19
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.56
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(6S,10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-6-yl] hexanoate (CID 10092407) is [(6S,10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-6-yl] hexanoate.

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

The canonical SMILES for [(6S,10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-6-yl] hexanoate is CCCCCC(=O)O[C@H]1CC2C(CC[C@]3(C)C(=O)CCC23)[C@@]2(C)CCC(=O)C=C12.

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

The InChIKey is AMIDPDOKRBRJTC-SOYJQDOISA-N. The full InChI is InChI=1S/C25H36O4/c1-4-5-6-7-23(28)29-21-15-17-18-8-9-22(27)25(18,3)13-11-19(17)24(2)12-10-16(26)14-20(21)24/h14,17-19,21H,4-13,15H2,1-3H3/t17?,18?,19?,21-,24+,25-/m0/s1.

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

[(6S,10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-6-yl] hexanoate has a molecular weight of 400.56 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-6-yl] hexanoate is sourced from PubChem (CID 10092407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).