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

C25H36O5 — CID 91607551

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

[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-(methoxymethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 91607551) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-(methoxymethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-(methoxymethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 91607551
• Molecular Formula: C25H36O5
• Molecular Weight: 416.56 g/mol
• Exact Mass: 416.26
• IUPAC Name: [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-(methoxymethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
• SMILES: COCC1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(OC(C)=O)C(C)=O)[C@@]2(C)CCC(=O)C=C12
• InChI: InChI=1S/C25H36O5/c1-15(26)25(30-16(2)27)11-8-21-19-12-17(14-29-5)22-13-18(28)6-9-23(22,3)20(19)7-10-24(21,25)4/h13,17,19-21H,6-12,14H2,1-5H3/t17?,19-,20+,21+,23-,24+,25+/m1/s1
• InChIKey: XRNYLPFTDTVWHQ-RIHRFOSLSA-N
• XLogP: 4.28
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.56
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-(methoxymethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 91607551) is [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-(methoxymethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

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

The canonical SMILES for [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-(methoxymethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is COCC1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(OC(C)=O)C(C)=O)[C@@]2(C)CCC(=O)C=C12.

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

The InChIKey is XRNYLPFTDTVWHQ-RIHRFOSLSA-N. The full InChI is InChI=1S/C25H36O5/c1-15(26)25(30-16(2)27)11-8-21-19-12-17(14-29-5)22-13-18(28)6-9-23(22,3)20(19)7-10-24(21,25)4/h13,17,19-21H,6-12,14H2,1-5H3/t17?,19-,20+,21+,23-,24+,25+/m1/s1.

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

[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-(methoxymethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 416.56 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-(methoxymethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 91607551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).