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

C24H34O6 — CID 99574096

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

[2-[(2R,8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 99574096) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [2-[(2R,8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-2,10,13-trimethyl-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-[(2R,8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• PubChem CID: 99574096
• Molecular Formula: C24H34O6
• Molecular Weight: 418.53 g/mol
• Exact Mass: 418.24
• IUPAC Name: [2-[(2R,8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-2,10,13-trimethyl-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)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C24H34O6/c1-13-10-22(3)15(9-18(13)26)5-6-16-17-7-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22/h9,13,16-17,19,21,27,29H,5-8,10-12H2,1-4H3/t13-,16+,17+,19+,21-,22+,23+,24-/m1/s1
• InChIKey: IKJVLEFNIBROAJ-LTGUEPTQSA-N
• XLogP: 2.60
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.53
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-2,10,13-trimethyl-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-[(2R,8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 99574096) is [2-[(2R,8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-2,10,13-trimethyl-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-[(2R,8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-2,10,13-trimethyl-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-[(2R,8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-2,10,13-trimethyl-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)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.

What is the InChIKey of [2-[(2R,8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-2,10,13-trimethyl-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 IKJVLEFNIBROAJ-LTGUEPTQSA-N. The full InChI is InChI=1S/C24H34O6/c1-13-10-22(3)15(9-18(13)26)5-6-16-17-7-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22/h9,13,16-17,19,21,27,29H,5-8,10-12H2,1-4H3/t13-,16+,17+,19+,21-,22+,23+,24-/m1/s1.

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

[2-[(2R,8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-2,10,13-trimethyl-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 418.53 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R,8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-2,10,13-trimethyl-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 99574096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).