(Z,3R,7E)-7-[(7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-5-methylhept-5-ene-1,3-diol

C26H46O3 — CID 102581986

About (Z,3R,7E)-7-[(7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-5-methylhept-5-ene-1,3-diol

(Z,3R,7E)-7-[(7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-5-methylhept-5-ene-1,3-diol (PubChem CID 102581986) has the molecular formula C26H46O3 and a molecular weight of 406.65 g/mol. Its IUPAC name is (Z,3R,7E)-7-[(7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-5-methylhept-5-ene-1,3-diol.

Molecular Properties

• Compound Name: (Z,3R,7E)-7-[(7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-5-methylhept-5-ene-1,3-diol
• PubChem CID: 102581986
• Molecular Formula: C26H46O3
• Molecular Weight: 406.65 g/mol
• Exact Mass: 406.34
• IUPAC Name: (Z,3R,7E)-7-[(7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-5-methylhept-5-ene-1,3-diol
• SMILES: C/C(=C/C=C1\CCC[C@@]2(C)C1CCC2[C@H](C)CCCC(C)(C)O)C[C@@H](O)CCO
• InChI: InChI=1S/C26H46O3/c1-19(18-22(28)14-17-27)10-11-21-9-7-16-26(5)23(12-13-24(21)26)20(2)8-6-15-25(3,4)29/h10-11,20,22-24,27-29H,6-9,12-18H2,1-5H3/b19-10-,21-11+/t20-,22+,23?,24?,26-/m1/s1
• InChIKey: NMQANXSTFNCMDU-CBLODMKDSA-N
• XLogP: 5.79
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.65
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (Z,3R,7E)-7-[(7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-5-methylhept-5-ene-1,3-diol?

The IUPAC name of (Z,3R,7E)-7-[(7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-5-methylhept-5-ene-1,3-diol (CID 102581986) is (Z,3R,7E)-7-[(7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-5-methylhept-5-ene-1,3-diol.

What is the SMILES notation for (Z,3R,7E)-7-[(7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-5-methylhept-5-ene-1,3-diol?

The canonical SMILES for (Z,3R,7E)-7-[(7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-5-methylhept-5-ene-1,3-diol is C/C(=C/C=C1\CCC[C@@]2(C)C1CCC2[C@H](C)CCCC(C)(C)O)C[C@@H](O)CCO.

What is the InChIKey of (Z,3R,7E)-7-[(7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-5-methylhept-5-ene-1,3-diol?

The InChIKey is NMQANXSTFNCMDU-CBLODMKDSA-N. The full InChI is InChI=1S/C26H46O3/c1-19(18-22(28)14-17-27)10-11-21-9-7-16-26(5)23(12-13-24(21)26)20(2)8-6-15-25(3,4)29/h10-11,20,22-24,27-29H,6-9,12-18H2,1-5H3/b19-10-,21-11+/t20-,22+,23?,24?,26-/m1/s1.

What are the key properties of (Z,3R,7E)-7-[(7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-5-methylhept-5-ene-1,3-diol?

(Z,3R,7E)-7-[(7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-5-methylhept-5-ene-1,3-diol has a molecular weight of 406.65 g/mol, XLogP of 5.79, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,3R,7E)-7-[(7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-5-methylhept-5-ene-1,3-diol is sourced from PubChem (CID 102581986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).