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

C23H32O6 — CID 3786327

IUPAC[2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(O)CCC21C
InChIInChI=1S/C23H32O6/c1-14(24)29-13-19(26)23(28)9-7-17-18-5-4-15-12-16(25)6-8-20(15,2)22(18,27)11-10-21(17,23)3/h12,17-18,27-28H,4-11,13H2,1-3H3
InChIKeyFRPGNVCSJYKDJO-UHFFFAOYSA-N
MW404.50 g/mol
LogP2.50
Rot. Bonds3

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

[2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate (PubChem CID 3786327) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is [2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
PubChem CID3786327
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name[2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(O)CCC21C
InChIInChI=1S/C23H32O6/c1-14(24)29-13-19(26)23(28)9-7-17-18-5-4-15-12-16(25)6-8-20(15,2)22(18,27)11-10-21(17,23)3/h12,17-18,27-28H,4-11,13H2,1-3H3
InChIKeyFRPGNVCSJYKDJO-UHFFFAOYSA-N
XLogP2.50
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(8S,9R,10S,13S,14S,17S)-17-acetyl-9,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 18655325
[2-[(14R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate
CID 117066083
[2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 15126724
[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
[2-(9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 15595706
[2-[(8S,9R,10S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-9-thiocyanato-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22212778
[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
(8S,9R,10S,13S,14S,17R)-17-ethyl-9,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 142755811
[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-[(13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 149430130
[2-[(8S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125125699

Frequently Asked Questions

What is the IUPAC name of [2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate?
The IUPAC name of [2-(9,17-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 3786327) is [2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate?
The canonical SMILES for [2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate is CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(O)CCC21C.
What is the InChIKey of [2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate?
The InChIKey is FRPGNVCSJYKDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O6/c1-14(24)29-13-19(26)23(28)9-7-17-18-5-4-15-12-16(25)6-8-20(15,2)22(18,27)11-10-21(17,23)3/h12,17-18,27-28H,4-11,13H2,1-3H3.
What are the key properties of [2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate?
[2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate has a molecular weight of 404.50 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate is sourced from PubChem (CID 3786327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).