6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,10-diol

C32H53FO3 — CID 11755871

IUPAC6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,10-diol
SMILESC=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3C(CCCC(C)(C)O)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1F
InChIInChI=1S/C32H53FO3/c1-22-25(20-26(34)21-29(22)33)14-13-24-12-9-19-32(6)27(15-16-28(24)32)23(10-7-17-30(2,3)35)11-8-18-31(4,5)36/h13-14,23,26-29,34-36H,1,7-12,15-21H2,2-6H3/b24-13+,25-14-/t26-,27-,28?,29+,32-/m1/s1
InChIKeyQDAFLFQQCKKPIQ-YEWRDARRSA-N
MW504.77 g/mol
LogP7.60
Rot. Bonds10

About 6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,10-diol

6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,10-diol (PubChem CID 11755871) has the molecular formula C32H53FO3 and a molecular weight of 504.77 g/mol. Its IUPAC name is 6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,10-diol.

Molecular Properties

Compound Name6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,10-diol
PubChem CID11755871
Molecular FormulaC32H53FO3
Molecular Weight504.77 g/mol
Exact Mass504.40
IUPAC Name6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,10-diol
SMILESC=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3C(CCCC(C)(C)O)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1F
InChIInChI=1S/C32H53FO3/c1-22-25(20-26(34)21-29(22)33)14-13-24-12-9-19-32(6)27(15-16-28(24)32)23(10-7-17-30(2,3)35)11-8-18-31(4,5)36/h13-14,23,26-29,34-36H,1,7-12,15-21H2,2-6H3/b24-13+,25-14-/t26-,27-,28?,29+,32-/m1/s1
InChIKeyQDAFLFQQCKKPIQ-YEWRDARRSA-N
XLogP7.60
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.77
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,10-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,10-diol?
The IUPAC name of 6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,10-diol (CID 11755871) is 6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,10-diol.
What is the SMILES notation for 6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,10-diol?
The canonical SMILES for 6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,10-diol is C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3C(CCCC(C)(C)O)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1F.
What is the InChIKey of 6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,10-diol?
The InChIKey is QDAFLFQQCKKPIQ-YEWRDARRSA-N. The full InChI is InChI=1S/C32H53FO3/c1-22-25(20-26(34)21-29(22)33)14-13-24-12-9-19-32(6)27(15-16-28(24)32)23(10-7-17-30(2,3)35)11-8-18-31(4,5)36/h13-14,23,26-29,34-36H,1,7-12,15-21H2,2-6H3/b24-13+,25-14-/t26-,27-,28?,29+,32-/m1/s1.
What are the key properties of 6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,10-diol?
6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,10-diol has a molecular weight of 504.77 g/mol, XLogP of 7.60, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,10-diol is sourced from PubChem (CID 11755871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).