(3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate

C25H36O5 — CID 541199

IUPAC(3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(=CC(=O)C3C2CCC2(C)C(OC(C)=O)CCC32)C1(C)C
InChIInChI=1S/C25H36O5/c1-14(26)29-20-10-12-24(5)17-9-11-25(6)16(7-8-21(25)30-15(2)27)22(17)18(28)13-19(24)23(20,3)4/h13,16-17,20-22H,7-12H2,1-6H3
InChIKeyRRAQNKGVKSCOEA-UHFFFAOYSA-N
MW416.56 g/mol
LogP4.63
Rot. Bonds2

About (3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate

(3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate (PubChem CID 541199) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is (3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
PubChem CID541199
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name(3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(=CC(=O)C3C2CCC2(C)C(OC(C)=O)CCC32)C1(C)C
InChIInChI=1S/C25H36O5/c1-14(26)29-20-10-12-24(5)17-9-11-25(6)16(7-8-21(25)30-15(2)27)22(17)18(28)13-19(24)23(20,3)4/h13,16-17,20-22H,7-12H2,1-6H3
InChIKeyRRAQNKGVKSCOEA-UHFFFAOYSA-N
XLogP4.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,7-dioxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 15837521
[(3R,8R,9R,10R,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11891929
methyl 3-(7-acetyloxy-4b,8,8-trimethyl-2-methylidene-10-oxo-1,3,4,4a,5,6,7,10a-octahydrophenanthren-1-yl)propanoate
CID 541339
(3-acetyloxy-3a,5b,10-trimethyl-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluoren-8-yl) acetate
CID 3892665
[(5R,8S,9R,10R,13R,14R,17S)-4,4,10,13-tetramethyl-3-oxo-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124897420
[(3S,8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162955555
[(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-7-oxo-17-phenylmethoxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124916815
[(3S,8R,9S,10R,13S,14R,17S)-10,13-dimethyl-7-oxo-17-phenylmethoxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162813956
[(8R,9S,10R,13S,14S,17S)-2-iodo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67781769
(2-fluoro-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 583604
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-nitroso-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 91217040
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 10925993

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate?
The IUPAC name of (3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate (CID 541199) is (3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate.
What is the SMILES notation for (3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate?
The canonical SMILES for (3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate is CC(=O)OC1CCC2(C)C(=CC(=O)C3C2CCC2(C)C(OC(C)=O)CCC32)C1(C)C.
What is the InChIKey of (3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate?
The InChIKey is RRAQNKGVKSCOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O5/c1-14(26)29-20-10-12-24(5)17-9-11-25(6)16(7-8-21(25)30-15(2)27)22(17)18(28)13-19(24)23(20,3)4/h13,16-17,20-22H,7-12H2,1-6H3.
What are the key properties of (3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate?
(3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate has a molecular weight of 416.56 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate is sourced from PubChem (CID 541199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).