[(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate

C27H36O3 — CID 90451115

IUPAC[(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate
SMILESCC(=O)O[C@@H]1/C(=C/c2ccccc2)C[C@@H]2[C@H]3C[C@H]4CC[C@@H](O)C[C@@H]4C[C@@H]3CC[C@@]12C
InChIInChI=1S/C27H36O3/c1-17(28)30-26-22(12-18-6-4-3-5-7-18)16-25-24-15-19-8-9-23(29)14-21(19)13-20(24)10-11-27(25,26)2/h3-7,12,19-21,23-26,29H,8-11,13-16H2,1-2H3/b22-12+/t19-,20+,21+,23-,24+,25-,26-,27-/m1/s1
InChIKeyBQSFJTQQAQFKGZ-YZANFONKSA-N
MW408.58 g/mol
LogP5.63
Rot. Bonds2

About [(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate

[(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate (PubChem CID 90451115) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is [(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate.

Molecular Properties

Compound Name[(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate
PubChem CID90451115
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name[(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate
SMILESCC(=O)O[C@@H]1/C(=C/c2ccccc2)C[C@@H]2[C@H]3C[C@H]4CC[C@@H](O)C[C@@H]4C[C@@H]3CC[C@@]12C
InChIInChI=1S/C27H36O3/c1-17(28)30-26-22(12-18-6-4-3-5-7-18)16-25-24-15-19-8-9-23(29)14-21(19)13-20(24)10-11-27(25,26)2/h3-7,12,19-21,23-26,29H,8-11,13-16H2,1-2H3/b22-12+/t19-,20+,21+,23-,24+,25-,26-,27-/m1/s1
InChIKeyBQSFJTQQAQFKGZ-YZANFONKSA-N
XLogP5.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate with MolForge

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Related Compounds

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CID 90350258
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CID 158666083
(3S,5R,8S,9S,10R,13R,14S,17R)-16-benzylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 118574689
[(3S,3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,8-dimethyl-2-oxo-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate
CID 90450669
[(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate
CID 10421928
[(8S,9R,13S,14S,16E,17R)-3-methoxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 51852067
[(3S,5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 53360424
[(16E)-3-acetyloxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 19589886
(3aS,5aS,6aS,8R,10aR,11aS,11bR)-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-2-one
CID 90410403
(3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124897260
[(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(dimethylamino)phenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 5471013
16-benzylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 4508399

Frequently Asked Questions

What is the IUPAC name of [(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate?
The IUPAC name of [(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate (CID 90451115) is [(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate.
What is the SMILES notation for [(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate?
The canonical SMILES for [(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate is CC(=O)O[C@@H]1/C(=C/c2ccccc2)C[C@@H]2[C@H]3C[C@H]4CC[C@@H](O)C[C@@H]4C[C@@H]3CC[C@@]12C.
What is the InChIKey of [(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate?
The InChIKey is BQSFJTQQAQFKGZ-YZANFONKSA-N. The full InChI is InChI=1S/C27H36O3/c1-17(28)30-26-22(12-18-6-4-3-5-7-18)16-25-24-15-19-8-9-23(29)14-21(19)13-20(24)10-11-27(25,26)2/h3-7,12,19-21,23-26,29H,8-11,13-16H2,1-2H3/b22-12+/t19-,20+,21+,23-,24+,25-,26-,27-/m1/s1.
What are the key properties of [(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate?
[(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate has a molecular weight of 408.58 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate is sourced from PubChem (CID 90451115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).