[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-6-yl] acetate

C26H32O6 — CID 90679400

IUPAC[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-6-yl] acetate
SMILESC=C1C[C@H]2[C@@H]3C=C(OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O
InChIInChI=1S/C26H32O6/c1-14-11-21-19-13-23(31-16(3)28)22-12-18(30)7-9-24(22,5)20(19)8-10-25(21,6)26(14,15(2)27)32-17(4)29/h12-13,19-21H,1,7-11H2,2-6H3/t19-,20+,21+,24-,25+,26+/m1/s1
InChIKeyYKXSEFIPJPYKHU-INBGZVBYSA-N
MW440.54 g/mol
LogP4.24
Rot. Bonds3

About [(8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-6-yl] acetate

[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-6-yl] acetate (PubChem CID 90679400) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-6-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-6-yl] acetate
PubChem CID90679400
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-6-yl] acetate
SMILESC=C1C[C@H]2[C@@H]3C=C(OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O
InChIInChI=1S/C26H32O6/c1-14-11-21-19-13-23(31-16(3)28)22-12-18(30)7-9-24(22,5)20(19)8-10-25(21,6)26(14,15(2)27)32-17(4)29/h12-13,19-21H,1,7-11H2,2-6H3/t19-,20+,21+,24-,25+,26+/m1/s1
InChIKeyYKXSEFIPJPYKHU-INBGZVBYSA-N
XLogP4.24
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-6-yl] acetate with MolForge

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Related Compounds

[(8S,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 26604441
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate;hydrochloride
CID 140557798
[(8R,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 68845161
[(10R,13S,17R)-17-acetyl-10,13-dimethyl-16-methylidene-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 45357921
(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 70601743
[(8S,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11872394
(17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 2714
[(8S,9R,10R,13S,14R,17S)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124858694
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;benzene-1,4-diol
CID 70432189
(8R,9S,10R,13S,14S,17R)-6-(acetyloxymethyl)-17-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67710681
[(10R,13S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 25154465
[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 12951781

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-6-yl] acetate?
The IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-6-yl] acetate (CID 90679400) is [(8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-6-yl] acetate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-6-yl] acetate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-6-yl] acetate is C=C1C[C@H]2[C@@H]3C=C(OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O.
What is the InChIKey of [(8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-6-yl] acetate?
The InChIKey is YKXSEFIPJPYKHU-INBGZVBYSA-N. The full InChI is InChI=1S/C26H32O6/c1-14-11-21-19-13-23(31-16(3)28)22-12-18(30)7-9-24(22,5)20(19)8-10-25(21,6)26(14,15(2)27)32-17(4)29/h12-13,19-21H,1,7-11H2,2-6H3/t19-,20+,21+,24-,25+,26+/m1/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-6-yl] acetate?
[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-6-yl] acetate has a molecular weight of 440.54 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-6-yl] acetate is sourced from PubChem (CID 90679400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).