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

C24H34O6 — CID 66545298

IUPAC[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-8,10,13-trimethyl-3-oxo-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@]3(C)CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C24H34O6/c1-14(25)30-13-19(28)24(29)10-7-18-22(3)8-5-15-11-16(26)6-9-21(15,2)20(22)17(27)12-23(18,24)4/h11,17-18,20,27,29H,5-10,12-13H2,1-4H3/t17-,18-,20+,21-,22-,23-,24-/m0/s1
InChIKeyMGQAJYRTZGLLHA-ZRYRBNKDSA-N
MW418.53 g/mol
LogP2.74
Rot. Bonds3

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

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-8,10,13-trimethyl-3-oxo-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 66545298) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-8,10,13-trimethyl-3-oxo-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-8,10,13-trimethyl-3-oxo-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID66545298
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-8,10,13-trimethyl-3-oxo-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@]3(C)CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C24H34O6/c1-14(25)30-13-19(28)24(29)10-7-18-22(3)8-5-15-11-16(26)6-9-21(15,2)20(22)17(27)12-23(18,24)4/h11,17-18,20,27,29H,5-10,12-13H2,1-4H3/t17-,18-,20+,21-,22-,23-,24-/m0/s1
InChIKeyMGQAJYRTZGLLHA-ZRYRBNKDSA-N
XLogP2.74
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(8S,9S,10R,11R,13S,14S,17S)-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 13013956
[2-[(8S,9S,10R,11S,13S,14S,17R)-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 67413983
[2-[(8S,9R,10R,13R,14R,17S)-17-hydroxy-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 124896985
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,11,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 172970555
[2-[(8R,9R,10R,11R,13R,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125036376
[2-[(8R,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51397067
(8S,9S,10R,11S,13S,14S)-11-hydroxy-8,10,13-trimethyl-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 154270567
(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-prop-1-en-2-yloxyacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 159561832
(9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-8,10,13-trimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 54363057
[2-[(6R,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99568418
[2-[(8S,9S,10R,13S,14S,17R)-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] 2-methoxyacetate
CID 57274665
[2-[(9R,10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 6710659

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-8,10,13-trimethyl-3-oxo-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-8,10,13-trimethyl-3-oxo-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 66545298) is [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-8,10,13-trimethyl-3-oxo-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-8,10,13-trimethyl-3-oxo-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-8,10,13-trimethyl-3-oxo-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@]3(C)CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.
What is the InChIKey of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-8,10,13-trimethyl-3-oxo-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is MGQAJYRTZGLLHA-ZRYRBNKDSA-N. The full InChI is InChI=1S/C24H34O6/c1-14(25)30-13-19(28)24(29)10-7-18-22(3)8-5-15-11-16(26)6-9-21(15,2)20(22)17(27)12-23(18,24)4/h11,17-18,20,27,29H,5-10,12-13H2,1-4H3/t17-,18-,20+,21-,22-,23-,24-/m0/s1.
What are the key properties of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-8,10,13-trimethyl-3-oxo-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-8,10,13-trimethyl-3-oxo-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 418.53 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-8,10,13-trimethyl-3-oxo-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 66545298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).