(5Z)-5-[(2E)-2-[(7aR)-1-[(E,2R)-5-hydroxy-5-[1-(1-hydroxyheptyl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C34H54O4 — CID 59885270

About (5Z)-5-[(2E)-2-[(7aR)-1-[(E,2R)-5-hydroxy-5-[1-(1-hydroxyheptyl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

(5Z)-5-[(2E)-2-[(7aR)-1-[(E,2R)-5-hydroxy-5-[1-(1-hydroxyheptyl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 59885270) has the molecular formula C34H54O4 and a molecular weight of 526.80 g/mol. Its IUPAC name is (5Z)-5-[(2E)-2-[(7aR)-1-[(E,2R)-5-hydroxy-5-[1-(1-hydroxyheptyl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: (5Z)-5-[(2E)-2-[(7aR)-1-[(E,2R)-5-hydroxy-5-[1-(1-hydroxyheptyl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 59885270
• Molecular Formula: C34H54O4
• Molecular Weight: 526.80 g/mol
• Exact Mass: 526.40
• IUPAC Name: (5Z)-5-[(2E)-2-[(7aR)-1-[(E,2R)-5-hydroxy-5-[1-(1-hydroxyheptyl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@H](C)/C=C/C(O)C2(C(O)CCCCCC)CC2)CC(O)CC1O
• InChI: InChI=1S/C34H54O4/c1-5-6-7-8-11-31(37)34(19-20-34)32(38)17-12-23(2)28-15-16-29-25(10-9-18-33(28,29)4)13-14-26-21-27(35)22-30(36)24(26)3/h12-14,17,23,27-32,35-38H,3,5-11,15-16,18-22H2,1-2,4H3/b17-12+,25-13+,26-14-/t23-,27?,28?,29?,30?,31?,32?,33-/m1/s1
• InChIKey: YZQSBNGSQOMCRG-ZFNIDPJBSA-N
• XLogP: 6.79
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.80
LogP ≤ 5	6.79
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 (5Z)-5-[(2E)-2-[(7aR)-1-[(E,2R)-5-hydroxy-5-[1-(1-hydroxyheptyl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of (5Z)-5-[(2E)-2-[(7aR)-1-[(E,2R)-5-hydroxy-5-[1-(1-hydroxyheptyl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 59885270) is (5Z)-5-[(2E)-2-[(7aR)-1-[(E,2R)-5-hydroxy-5-[1-(1-hydroxyheptyl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for (5Z)-5-[(2E)-2-[(7aR)-1-[(E,2R)-5-hydroxy-5-[1-(1-hydroxyheptyl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for (5Z)-5-[(2E)-2-[(7aR)-1-[(E,2R)-5-hydroxy-5-[1-(1-hydroxyheptyl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@H](C)/C=C/C(O)C2(C(O)CCCCCC)CC2)CC(O)CC1O.

What is the InChIKey of (5Z)-5-[(2E)-2-[(7aR)-1-[(E,2R)-5-hydroxy-5-[1-(1-hydroxyheptyl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is YZQSBNGSQOMCRG-ZFNIDPJBSA-N. The full InChI is InChI=1S/C34H54O4/c1-5-6-7-8-11-31(37)34(19-20-34)32(38)17-12-23(2)28-15-16-29-25(10-9-18-33(28,29)4)13-14-26-21-27(35)22-30(36)24(26)3/h12-14,17,23,27-32,35-38H,3,5-11,15-16,18-22H2,1-2,4H3/b17-12+,25-13+,26-14-/t23-,27?,28?,29?,30?,31?,32?,33-/m1/s1.

What are the key properties of (5Z)-5-[(2E)-2-[(7aR)-1-[(E,2R)-5-hydroxy-5-[1-(1-hydroxyheptyl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

(5Z)-5-[(2E)-2-[(7aR)-1-[(E,2R)-5-hydroxy-5-[1-(1-hydroxyheptyl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 526.80 g/mol, XLogP of 6.79, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2E)-2-[(7aR)-1-[(E,2R)-5-hydroxy-5-[1-(1-hydroxyheptyl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 59885270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).