1-[1-[(E,6R)-6-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxyhept-4-en-3-yl]cyclopropyl]hexan-1-one

C36H56O4 — CID 143095181

About 1-[1-[(E,6R)-6-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxyhept-4-en-3-yl]cyclopropyl]hexan-1-one

1-[1-[(E,6R)-6-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxyhept-4-en-3-yl]cyclopropyl]hexan-1-one (PubChem CID 143095181) has the molecular formula C36H56O4 and a molecular weight of 552.84 g/mol. Its IUPAC name is 1-[1-[(E,6R)-6-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxyhept-4-en-3-yl]cyclopropyl]hexan-1-one.

Molecular Properties

• Compound Name: 1-[1-[(E,6R)-6-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxyhept-4-en-3-yl]cyclopropyl]hexan-1-one
• PubChem CID: 143095181
• Molecular Formula: C36H56O4
• Molecular Weight: 552.84 g/mol
• Exact Mass: 552.42
• IUPAC Name: 1-[1-[(E,6R)-6-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxyhept-4-en-3-yl]cyclopropyl]hexan-1-one
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)/C=C/C(CCO)C4(C(=O)CCCCC)CC4)CC[C@@H]23)C[C@@H](O)C(C)[C@@H]1O
• InChI: InChI=1S/C36H56O4/c1-6-7-8-11-33(39)36(20-21-36)29(18-22-37)15-12-24(2)30-16-17-31-27(10-9-19-35(30,31)5)13-14-28-23-32(38)26(4)34(40)25(28)3/h12-15,24,26,29-32,34,37-38,40H,3,6-11,16-23H2,1-2,4-5H3/b15-12+,27-13+,28-14-/t24-,26?,29?,30?,31+,32-,34-,35-/m1/s1
• InChIKey: VTYHNIPOBVPOOZ-NTLPSELLSA-N
• XLogP: 7.49
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.84
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
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-[1-[(E,6R)-6-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxyhept-4-en-3-yl]cyclopropyl]hexan-1-one?

The IUPAC name of 1-[1-[(E,6R)-6-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxyhept-4-en-3-yl]cyclopropyl]hexan-1-one (CID 143095181) is 1-[1-[(E,6R)-6-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxyhept-4-en-3-yl]cyclopropyl]hexan-1-one.

What is the SMILES notation for 1-[1-[(E,6R)-6-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxyhept-4-en-3-yl]cyclopropyl]hexan-1-one?

The canonical SMILES for 1-[1-[(E,6R)-6-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxyhept-4-en-3-yl]cyclopropyl]hexan-1-one is C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)/C=C/C(CCO)C4(C(=O)CCCCC)CC4)CC[C@@H]23)C[C@@H](O)C(C)[C@@H]1O.

What is the InChIKey of 1-[1-[(E,6R)-6-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxyhept-4-en-3-yl]cyclopropyl]hexan-1-one?

The InChIKey is VTYHNIPOBVPOOZ-NTLPSELLSA-N. The full InChI is InChI=1S/C36H56O4/c1-6-7-8-11-33(39)36(20-21-36)29(18-22-37)15-12-24(2)30-16-17-31-27(10-9-19-35(30,31)5)13-14-28-23-32(38)26(4)34(40)25(28)3/h12-15,24,26,29-32,34,37-38,40H,3,6-11,16-23H2,1-2,4-5H3/b15-12+,27-13+,28-14-/t24-,26?,29?,30?,31+,32-,34-,35-/m1/s1.

What are the key properties of 1-[1-[(E,6R)-6-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxyhept-4-en-3-yl]cyclopropyl]hexan-1-one?

1-[1-[(E,6R)-6-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxyhept-4-en-3-yl]cyclopropyl]hexan-1-one has a molecular weight of 552.84 g/mol, XLogP of 7.49, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(E,6R)-6-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxyhept-4-en-3-yl]cyclopropyl]hexan-1-one is sourced from PubChem (CID 143095181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).