[2-[(8S,9S,10R,11S,13S,14S,16R,17R)-16-ethyl-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

C25H34O6 — CID 18594068

IUPAC[2-[(8S,9S,10R,11S,13S,14S,16R,17R)-16-ethyl-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
SMILESCC[C@@H]1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O
InChIInChI=1S/C25H34O6/c1-5-15-11-19-18-7-6-16-10-17(27)8-9-23(16,3)22(18)20(28)12-24(19,4)25(15,30)21(29)13-31-14(2)26/h6-7,10,15,18-20,22,28,30H,5,8-9,11-13H2,1-4H3/t15-,18+,19+,20+,22-,23+,24+,25+/m1/s1
InChIKeyGIXRZZHZBCPGDA-PDDZCOHMSA-N
MW430.54 g/mol
LogP2.76
Rot. Bonds4

About [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-16-ethyl-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

[2-[(8S,9S,10R,11S,13S,14S,16R,17R)-16-ethyl-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 (PubChem CID 18594068) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-16-ethyl-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.

Molecular Properties

Compound Name[2-[(8S,9S,10R,11S,13S,14S,16R,17R)-16-ethyl-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
PubChem CID18594068
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name[2-[(8S,9S,10R,11S,13S,14S,16R,17R)-16-ethyl-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
SMILESCC[C@@H]1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O
InChIInChI=1S/C25H34O6/c1-5-15-11-19-18-7-6-16-10-17(27)8-9-23(16,3)22(18)20(28)12-24(19,4)25(15,30)21(29)13-31-14(2)26/h6-7,10,15,18-20,22,28,30H,5,8-9,11-13H2,1-4H3/t15-,18+,19+,20+,22-,23+,24+,25+/m1/s1
InChIKeyGIXRZZHZBCPGDA-PDDZCOHMSA-N
XLogP2.76
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-16-ethyl-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 with MolForge

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Related Compounds

[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
(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 99573702
[(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88826996
[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-[(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,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-11-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70637638
[2-oxo-2-[(10R,13S,16R,17S)-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 157499837
[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
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22805959
[2-[(8S,9S,10R,11R,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70252870
(8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 154186995

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-16-ethyl-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?
The IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-16-ethyl-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 18594068) is [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-16-ethyl-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.
What is the SMILES notation for [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-16-ethyl-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?
The canonical SMILES for [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-16-ethyl-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 is CC[C@@H]1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O.
What is the InChIKey of [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-16-ethyl-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?
The InChIKey is GIXRZZHZBCPGDA-PDDZCOHMSA-N. The full InChI is InChI=1S/C25H34O6/c1-5-15-11-19-18-7-6-16-10-17(27)8-9-23(16,3)22(18)20(28)12-24(19,4)25(15,30)21(29)13-31-14(2)26/h6-7,10,15,18-20,22,28,30H,5,8-9,11-13H2,1-4H3/t15-,18+,19+,20+,22-,23+,24+,25+/m1/s1.
What are the key properties of [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-16-ethyl-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?
[2-[(8S,9S,10R,11S,13S,14S,16R,17R)-16-ethyl-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 has a molecular weight of 430.54 g/mol, XLogP of 2.76, 4 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,16R,17R)-16-ethyl-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 is sourced from PubChem (CID 18594068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).