6-[(1R,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5R)-5-(methylamino)-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol

C28H47NO — CID 162495884

About 6-[(1R,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5R)-5-(methylamino)-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol

6-[(1R,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5R)-5-(methylamino)-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (PubChem CID 162495884) has the molecular formula C28H47NO and a molecular weight of 413.69 g/mol. Its IUPAC name is 6-[(1R,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5R)-5-(methylamino)-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol.

Molecular Properties

• Compound Name: 6-[(1R,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5R)-5-(methylamino)-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
• PubChem CID: 162495884
• Molecular Formula: C28H47NO
• Molecular Weight: 413.69 g/mol
• Exact Mass: 413.37
• IUPAC Name: 6-[(1R,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5R)-5-(methylamino)-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
• SMILES: C=C1CC[C@@H](NC)C/C1=C/C=C1\CCC[C@@]2(C)C1CC[C@@H]2C(C)CCCC(C)(C)O
• InChI: InChI=1S/C28H47NO/c1-20-11-14-24(29-6)19-23(20)13-12-22-10-8-18-28(5)25(15-16-26(22)28)21(2)9-7-17-27(3,4)30/h12-13,21,24-26,29-30H,1,7-11,14-19H2,2-6H3/b22-12+,23-13-/t21?,24-,25-,26?,28-/m1/s1
• InChIKey: ZTGTVWVTWRTAPN-VPBVRYCQSA-N
• XLogP: 6.96
• TPSA: 32.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.69
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5R)-5-(methylamino)-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?

The IUPAC name of 6-[(1R,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5R)-5-(methylamino)-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (CID 162495884) is 6-[(1R,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5R)-5-(methylamino)-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol.

What is the SMILES notation for 6-[(1R,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5R)-5-(methylamino)-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?

The canonical SMILES for 6-[(1R,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5R)-5-(methylamino)-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol is C=C1CC[C@@H](NC)C/C1=C/C=C1\CCC[C@@]2(C)C1CC[C@@H]2C(C)CCCC(C)(C)O.

What is the InChIKey of 6-[(1R,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5R)-5-(methylamino)-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?

The InChIKey is ZTGTVWVTWRTAPN-VPBVRYCQSA-N. The full InChI is InChI=1S/C28H47NO/c1-20-11-14-24(29-6)19-23(20)13-12-22-10-8-18-28(5)25(15-16-26(22)28)21(2)9-7-17-27(3,4)30/h12-13,21,24-26,29-30H,1,7-11,14-19H2,2-6H3/b22-12+,23-13-/t21?,24-,25-,26?,28-/m1/s1.

What are the key properties of 6-[(1R,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5R)-5-(methylamino)-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?

6-[(1R,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5R)-5-(methylamino)-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol has a molecular weight of 413.69 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5R)-5-(methylamino)-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol is sourced from PubChem (CID 162495884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).