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

C25H34O8 — CID 6431891

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

[2-(6-acetyloxy-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate (PubChem CID 6431891) has the molecular formula C25H34O8 and a molecular weight of 462.54 g/mol. Its IUPAC name is [2-(6-acetyloxy-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-(6-acetyloxy-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
• PubChem CID: 6431891
• Molecular Formula: C25H34O8
• Molecular Weight: 462.54 g/mol
• Exact Mass: 462.23
• IUPAC Name: [2-(6-acetyloxy-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)C1(O)CCC2C3CC(OC(C)=O)C4=CC(=O)CCC4(C)C3C(O)CC21C
• InChI: InChI=1S/C25H34O8/c1-13(26)32-12-21(30)25(31)8-6-17-16-10-20(33-14(2)27)18-9-15(28)5-7-23(18,3)22(16)19(29)11-24(17,25)4/h9,16-17,19-20,22,29,31H,5-8,10-12H2,1-4H3
• InChIKey: YHCDIRLMNFOILS-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.54
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [2-(6-acetyloxy-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate (CID 6431891) is [2-(6-acetyloxy-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate.

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

The canonical SMILES for [2-(6-acetyloxy-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate is CC(=O)OCC(=O)C1(O)CCC2C3CC(OC(C)=O)C4=CC(=O)CCC4(C)C3C(O)CC21C.

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

The InChIKey is YHCDIRLMNFOILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O8/c1-13(26)32-12-21(30)25(31)8-6-17-16-10-20(33-14(2)27)18-9-15(28)5-7-23(18,3)22(16)19(29)11-24(17,25)4/h9,16-17,19-20,22,29,31H,5-8,10-12H2,1-4H3.

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

[2-(6-acetyloxy-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate has a molecular weight of 462.54 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-acetyloxy-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate is sourced from PubChem (CID 6431891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).