1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N-heptylcyclopropane-1-carboxamide

C35H55NO4 — CID 10231109

About 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N-heptylcyclopropane-1-carboxamide

1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N-heptylcyclopropane-1-carboxamide (PubChem CID 10231109) has the molecular formula C35H55NO4 and a molecular weight of 553.83 g/mol. Its IUPAC name is 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N-heptylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N-heptylcyclopropane-1-carboxamide
• PubChem CID: 10231109
• Molecular Formula: C35H55NO4
• Molecular Weight: 553.83 g/mol
• Exact Mass: 553.41
• IUPAC Name: 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N-heptylcyclopropane-1-carboxamide
• SMILES: C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)/C=C/C(O)C2(C(=O)NCCCCCCC)CC2)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C35H55NO4/c1-5-6-7-8-9-21-36-33(40)35(19-20-35)32(39)17-12-24(2)29-15-16-30-26(11-10-18-34(29,30)4)13-14-27-22-28(37)23-31(38)25(27)3/h12-14,17,24,28-32,37-39H,3,5-11,15-16,18-23H2,1-2,4H3,(H,36,40)/b17-12+,26-13+,27-14-/t24-,28-,29-,30?,31+,32?,34-/m1/s1
• InChIKey: KUAJRBPTLNNLNI-ZPPDSEMXSA-N
• XLogP: 6.55
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.83
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N-heptylcyclopropane-1-carboxamide?

The IUPAC name of 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N-heptylcyclopropane-1-carboxamide (CID 10231109) is 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N-heptylcyclopropane-1-carboxamide.

What is the SMILES notation for 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N-heptylcyclopropane-1-carboxamide?

The canonical SMILES for 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N-heptylcyclopropane-1-carboxamide is C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)/C=C/C(O)C2(C(=O)NCCCCCCC)CC2)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N-heptylcyclopropane-1-carboxamide?

The InChIKey is KUAJRBPTLNNLNI-ZPPDSEMXSA-N. The full InChI is InChI=1S/C35H55NO4/c1-5-6-7-8-9-21-36-33(40)35(19-20-35)32(39)17-12-24(2)29-15-16-30-26(11-10-18-34(29,30)4)13-14-27-22-28(37)23-31(38)25(27)3/h12-14,17,24,28-32,37-39H,3,5-11,15-16,18-23H2,1-2,4H3,(H,36,40)/b17-12+,26-13+,27-14-/t24-,28-,29-,30?,31+,32?,34-/m1/s1.

What are the key properties of 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N-heptylcyclopropane-1-carboxamide?

1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N-heptylcyclopropane-1-carboxamide has a molecular weight of 553.83 g/mol, XLogP of 6.55, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N-heptylcyclopropane-1-carboxamide is sourced from PubChem (CID 10231109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).