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

C26H36O2 — CID 158666083

IUPAC(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-(hydroxymethyl)-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-ol
SMILESC[C@@]12CC[C@H]3C[C@H]4C[C@H](CO)CC[C@@H]4C[C@@H]3[C@H]1C/C(=C\c1ccccc1)[C@H]2O
InChIInChI=1S/C26H36O2/c1-26-10-9-20-13-21-12-18(16-27)7-8-19(21)14-23(20)24(26)15-22(25(26)28)11-17-5-3-2-4-6-17/h2-6,11,18-21,23-25,27-28H,7-10,12-16H2,1H3/b22-11+/t18-,19-,20+,21-,23+,24-,25-,26-/m1/s1
InChIKeyQPUZVGSLDGUHEY-DEMDVOCXSA-N
MW380.57 g/mol
LogP5.30
Rot. Bonds2

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

(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-(hydroxymethyl)-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-ol (PubChem CID 158666083) has the molecular formula C26H36O2 and a molecular weight of 380.57 g/mol. Its IUPAC name is (2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-(hydroxymethyl)-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-ol.

Molecular Properties

Compound Name(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-(hydroxymethyl)-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-ol
PubChem CID158666083
Molecular FormulaC26H36O2
Molecular Weight380.57 g/mol
Exact Mass380.27
IUPAC Name(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-(hydroxymethyl)-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-ol
SMILESC[C@@]12CC[C@H]3C[C@H]4C[C@H](CO)CC[C@@H]4C[C@@H]3[C@H]1C/C(=C\c1ccccc1)[C@H]2O
InChIInChI=1S/C26H36O2/c1-26-10-9-20-13-21-12-18(16-27)7-8-19(21)14-23(20)24(26)15-22(25(26)28)11-17-5-3-2-4-6-17/h2-6,11,18-21,23-25,27-28H,7-10,12-16H2,1H3/b22-11+/t18-,19-,20+,21-,23+,24-,25-,26-/m1/s1
InChIKeyQPUZVGSLDGUHEY-DEMDVOCXSA-N
XLogP5.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-(hydroxymethyl)-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-ol?
The IUPAC name of (2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-(hydroxymethyl)-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-ol (CID 158666083) is (2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-(hydroxymethyl)-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-ol.
What is the SMILES notation for (2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-(hydroxymethyl)-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-ol?
The canonical SMILES for (2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-(hydroxymethyl)-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-ol is C[C@@]12CC[C@H]3C[C@H]4C[C@H](CO)CC[C@@H]4C[C@@H]3[C@H]1C/C(=C\c1ccccc1)[C@H]2O.
What is the InChIKey of (2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-(hydroxymethyl)-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-ol?
The InChIKey is QPUZVGSLDGUHEY-DEMDVOCXSA-N. The full InChI is InChI=1S/C26H36O2/c1-26-10-9-20-13-21-12-18(16-27)7-8-19(21)14-23(20)24(26)15-22(25(26)28)11-17-5-3-2-4-6-17/h2-6,11,18-21,23-25,27-28H,7-10,12-16H2,1H3/b22-11+/t18-,19-,20+,21-,23+,24-,25-,26-/m1/s1.
What are the key properties of (2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-(hydroxymethyl)-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-ol?
(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-(hydroxymethyl)-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-ol has a molecular weight of 380.57 g/mol, XLogP of 5.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-(hydroxymethyl)-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-ol is sourced from PubChem (CID 158666083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).