cis-(1S,3S)-6-[(3E,5E,7E,9E,11E)-12-[(3S,8R,9S)-9-[(1E,3E)-4-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dienyl]-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-8-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol

C69H104O6 — CID 162873844

About cis-(1S,3S)-6-[(3E,5E,7E,9E,11E)-12-[(3S,8R,9S)-9-[(1E,3E)-4-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dienyl]-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-8-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol

cis-(1S,3S)-6-[(3E,5E,7E,9E,11E)-12-[(3S,8R,9S)-9-[(1E,3E)-4-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dienyl]-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-8-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol (PubChem CID 162873844) has the molecular formula C69H104O6 and a molecular weight of 1029.58 g/mol. Its IUPAC name is cis-(1S,3S)-6-[(3E,5E,7E,9E,11E)-12-[(3S,8R,9S)-9-[(1E,3E)-4-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dienyl]-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-8-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol.

Molecular Properties

• Compound Name: cis-(1S,3S)-6-[(3E,5E,7E,9E,11E)-12-[(3S,8R,9S)-9-[(1E,3E)-4-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dienyl]-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-8-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol
• PubChem CID: 162873844
• Molecular Formula: C69H104O6
• Molecular Weight: 1029.58 g/mol
• Exact Mass: 1028.78
• IUPAC Name: cis-(1S,3S)-6-[(3E,5E,7E,9E,11E)-12-[(3S,8R,9S)-9-[(1E,3E)-4-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dienyl]-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-8-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol
• SMILES: C/C(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(/C)[C@@H]1Oc2c(C)c(C)c3c(c2C[C@H]1/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C)CC[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3
• InChI: InChI=1S/C69H104O6/c1-46(2)24-20-26-48(4)28-21-29-49(5)31-23-37-66(15)38-36-58-59-41-55(40-51(7)35-39-69-65(13,14)43-57(71)45-68(69,17)75-69)61(73-62(59)53(9)54(10)63(58)74-66)52(8)32-19-18-25-47(3)27-22-30-50(6)33-34-60-64(11,12)42-56(70)44-67(60,16)72/h18-19,22,25,27,30,32-33,35,39-40,46,48-49,55-57,61,70-72H,20-21,23-24,26,28-29,31,36-38,41-45H2,1-17H3/b19-18+,27-22+,39-35+,47-25+,50-30+,51-40+,52-32+/t34?,48-,49-,55-,56+,57-,61+,66+,67+,68+,69-/m1/s1
• InChIKey: VRWPVBPKEBIXMP-HTQQNCBWSA-N
• XLogP: 16.92
• TPSA: 91.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.58
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-6-[(3E,5E,7E,9E,11E)-12-[(3S,8R,9S)-9-[(1E,3E)-4-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dienyl]-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-8-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol?

The IUPAC name of cis-(1S,3S)-6-[(3E,5E,7E,9E,11E)-12-[(3S,8R,9S)-9-[(1E,3E)-4-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dienyl]-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-8-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol (CID 162873844) is cis-(1S,3S)-6-[(3E,5E,7E,9E,11E)-12-[(3S,8R,9S)-9-[(1E,3E)-4-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dienyl]-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-8-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol.

What is the SMILES notation for cis-(1S,3S)-6-[(3E,5E,7E,9E,11E)-12-[(3S,8R,9S)-9-[(1E,3E)-4-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dienyl]-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-8-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol?

The canonical SMILES for cis-(1S,3S)-6-[(3E,5E,7E,9E,11E)-12-[(3S,8R,9S)-9-[(1E,3E)-4-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dienyl]-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-8-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol is C/C(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(/C)[C@@H]1Oc2c(C)c(C)c3c(c2C[C@H]1/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C)CC[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3.

What is the InChIKey of cis-(1S,3S)-6-[(3E,5E,7E,9E,11E)-12-[(3S,8R,9S)-9-[(1E,3E)-4-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dienyl]-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-8-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol?

The InChIKey is VRWPVBPKEBIXMP-HTQQNCBWSA-N. The full InChI is InChI=1S/C69H104O6/c1-46(2)24-20-26-48(4)28-21-29-49(5)31-23-37-66(15)38-36-58-59-41-55(40-51(7)35-39-69-65(13,14)43-57(71)45-68(69,17)75-69)61(73-62(59)53(9)54(10)63(58)74-66)52(8)32-19-18-25-47(3)27-22-30-50(6)33-34-60-64(11,12)42-56(70)44-67(60,16)72/h18-19,22,25,27,30,32-33,35,39-40,46,48-49,55-57,61,70-72H,20-21,23-24,26,28-29,31,36-38,41-45H2,1-17H3/b19-18+,27-22+,39-35+,47-25+,50-30+,51-40+,52-32+/t34?,48-,49-,55-,56+,57-,61+,66+,67+,68+,69-/m1/s1.

What are the key properties of cis-(1S,3S)-6-[(3E,5E,7E,9E,11E)-12-[(3S,8R,9S)-9-[(1E,3E)-4-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dienyl]-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-8-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol?

cis-(1S,3S)-6-[(3E,5E,7E,9E,11E)-12-[(3S,8R,9S)-9-[(1E,3E)-4-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dienyl]-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-8-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol has a molecular weight of 1029.58 g/mol, XLogP of 16.92, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3S)-6-[(3E,5E,7E,9E,11E)-12-[(3S,8R,9S)-9-[(1E,3E)-4-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dienyl]-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-8-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol is sourced from PubChem (CID 162873844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).