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

C26H34O6 — CID 22295673

IUPAC[(2R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)C(=CC1=O)C(C)=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(OC(C)=O)C(C)=O
InChIInChI=1S/C26H34O6/c1-14-11-18-19(24(5)13-23(31-16(3)28)22(30)12-21(14)24)7-9-25(6)20(18)8-10-26(25,15(2)27)32-17(4)29/h11-12,18-20,23H,7-10,13H2,1-6H3/t18-,19+,20+,23-,24-,25+,26+/m1/s1
InChIKeyTZOVWGISOSCIGE-GVIINYRPSA-N
MW442.55 g/mol
LogP4.12
Rot. Bonds3

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

[(2R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate (PubChem CID 22295673) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is [(2R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(2R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
PubChem CID22295673
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name[(2R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)C(=CC1=O)C(C)=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(OC(C)=O)C(C)=O
InChIInChI=1S/C26H34O6/c1-14-11-18-19(24(5)13-23(31-16(3)28)22(30)12-21(14)24)7-9-25(6)20(18)8-10-26(25,15(2)27)32-17(4)29/h11-12,18-20,23H,7-10,13H2,1-6H3/t18-,19+,20+,23-,24-,25+,26+/m1/s1
InChIKeyTZOVWGISOSCIGE-GVIINYRPSA-N
XLogP4.12
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl) acetate
CID 624302
[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
CID 22295672
[(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
[(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,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22983890
methyl (10R,13S,17S)-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 59048312
(17-acetyl-6,10,13-trimethyl-3-propan-2-yloxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 4585627
[(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] propanoate
CID 101434477
[(3S,8R,9S,10R,13S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 42629835
[(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] butanoate
CID 101434478
[(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] hexanoate
CID 23265655
(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

Frequently Asked Questions

What is the IUPAC name of [(2R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
The IUPAC name of [(2R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate (CID 22295673) is [(2R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate.
What is the SMILES notation for [(2R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
The canonical SMILES for [(2R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate is CC(=O)O[C@@H]1C[C@@]2(C)C(=CC1=O)C(C)=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(OC(C)=O)C(C)=O.
What is the InChIKey of [(2R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
The InChIKey is TZOVWGISOSCIGE-GVIINYRPSA-N. The full InChI is InChI=1S/C26H34O6/c1-14-11-18-19(24(5)13-23(31-16(3)28)22(30)12-21(14)24)7-9-25(6)20(18)8-10-26(25,15(2)27)32-17(4)29/h11-12,18-20,23H,7-10,13H2,1-6H3/t18-,19+,20+,23-,24-,25+,26+/m1/s1.
What are the key properties of [(2R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
[(2R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate has a molecular weight of 442.55 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate is sourced from PubChem (CID 22295673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).