tert-butyl N-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]carbamate

C32H53NO5 — CID 54754850

About tert-butyl N-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]carbamate

tert-butyl N-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]carbamate (PubChem CID 54754850) has the molecular formula C32H53NO5 and a molecular weight of 531.78 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]carbamate
• PubChem CID: 54754850
• Molecular Formula: C32H53NO5
• Molecular Weight: 531.78 g/mol
• Exact Mass: 531.39
• IUPAC Name: tert-butyl N-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]carbamate
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)[C@@H]1O
• InChI: InChI=1S/C32H53NO5/c1-20(11-9-17-31(6,7)37)24-15-16-25-22(12-10-18-32(24,25)8)13-14-23-19-26(34)27(28(35)21(23)2)33-29(36)38-30(3,4)5/h13-14,20,24-28,34-35,37H,2,9-12,15-19H2,1,3-8H3,(H,33,36)/b22-13+,23-14-/t20-,24-,25+,26-,27+,28-,32-/m1/s1
• InChIKey: SEXYZWDJPZHDGI-JVOCRVGWSA-N
• XLogP: 6.21
• TPSA: 99.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.78
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]carbamate (CID 54754850) is tert-butyl N-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]carbamate is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)[C@@H]1O.

What is the InChIKey of tert-butyl N-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]carbamate?

The InChIKey is SEXYZWDJPZHDGI-JVOCRVGWSA-N. The full InChI is InChI=1S/C32H53NO5/c1-20(11-9-17-31(6,7)37)24-15-16-25-22(12-10-18-32(24,25)8)13-14-23-19-26(34)27(28(35)21(23)2)33-29(36)38-30(3,4)5/h13-14,20,24-28,34-35,37H,2,9-12,15-19H2,1,3-8H3,(H,33,36)/b22-13+,23-14-/t20-,24-,25+,26-,27+,28-,32-/m1/s1.

What are the key properties of tert-butyl N-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]carbamate?

tert-butyl N-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]carbamate has a molecular weight of 531.78 g/mol, XLogP of 6.21, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]carbamate is sourced from PubChem (CID 54754850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).