(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-ol;(1R,2S,3E,5E)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-6-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol;[(E,2R,3S,6S,7S)-7-methoxy-2,3,6-trimethylnon-4-enyl]sulfonyl-tritiophosphane;(2S,3R,4S,5R,6R)-2,3,4,5-tetramethoxy-6-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,7,10-trimethyltrideca-2,4,8-trien-2-yl]oxane;(E)-3-[(2R,3R,4S,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-2-enal

C102H183O30PS — CID 159158357

About (2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-ol;(1R,2S,3E,5E)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-6-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol;[(E,2R,3S,6S,7S)-7-methoxy-2,3,6-trimethylnon-4-enyl]sulfonyl-tritiophosphane;(2S,3R,4S,5R,6R)-2,3,4,5-tetramethoxy-6-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,7,10-trimethyltrideca-2,4,8-trien-2-yl]oxane;(E)-3-[(2R,3R,4S,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-2-enal

(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-ol;(1R,2S,3E,5E)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-6-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol;[(E,2R,3S,6S,7S)-7-methoxy-2,3,6-trimethylnon-4-enyl]sulfonyl-tritiophosphane;(2S,3R,4S,5R,6R)-2,3,4,5-tetramethoxy-6-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,7,10-trimethyltrideca-2,4,8-trien-2-yl]oxane;(E)-3-[(2R,3R,4S,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-2-enal (PubChem CID 159158357) has the molecular formula C102H183O30PS and a molecular weight of 1954.61 g/mol. Its IUPAC name is (2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-ol;(1R,2S,3E,5E)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-6-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol;[(E,2R,3S,6S,7S)-7-methoxy-2,3,6-trimethylnon-4-enyl]sulfonyl-tritiophosphane;(2S,3R,4S,5R,6R)-2,3,4,5-tetramethoxy-6-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,7,10-trimethyltrideca-2,4,8-trien-2-yl]oxane;(E)-3-[(2R,3R,4S,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-2-enal.

Molecular Properties

• Compound Name: (2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-ol;(1R,2S,3E,5E)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-6-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol;[(E,2R,3S,6S,7S)-7-methoxy-2,3,6-trimethylnon-4-enyl]sulfonyl-tritiophosphane;(2S,3R,4S,5R,6R)-2,3,4,5-tetramethoxy-6-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,7,10-trimethyltrideca-2,4,8-trien-2-yl]oxane;(E)-3-[(2R,3R,4S,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-2-enal
• PubChem CID: 159158357
• Molecular Formula: C102H183O30PS
• Molecular Weight: 1954.61 g/mol
• Exact Mass: 1953.23
• IUPAC Name: (2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-ol;(1R,2S,3E,5E)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-6-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol;[(E,2R,3S,6S,7S)-7-methoxy-2,3,6-trimethylnon-4-enyl]sulfonyl-tritiophosphane;(2S,3R,4S,5R,6R)-2,3,4,5-tetramethoxy-6-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,7,10-trimethyltrideca-2,4,8-trien-2-yl]oxane;(E)-3-[(2R,3R,4S,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-2-enal
• SMILES: CC[C@H](OC)[C@@H](C)/C=C/[C@H](C)[C@@H](C)/C=C/C=C(\C)[C@H]1O[C@H](OC)[C@H](OC)[C@@H](OC)[C@@H]1OC.CC[C@H](OC)[C@@H](C)/C=C/[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@H]1O[C@H](OC)[C@H](OC)[C@@H](OC)C1OC.CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@H]1O[C@H](OC)[C@H](OC)[C@@H](OC)[C@@H]1OC.CO[C@@H]1O[C@H](/C(C)=C/C=O)[C@@H](OC)[C@H](OC)[C@H]1OC.[3H]PS(=O)(=O)C[C@H](C)[C@@H](C)/C=C/[C@H](C)[C@H](CC)OC
• InChI: InChI=1S/C26H46O6.C25H44O8.C25H44O7.C13H22O6.C13H27O3PS/c1-11-21(27-6)19(4)16-15-18(3)17(2)13-12-14-20(5)22-23(28-7)24(29-8)25(30-9)26(31-10)32-22;1-10-17(27-5)16(4)20-21(32-20)18(26)14(2)12-11-13-15(3)19-22(28-6)23(29-7)24(30-8)25(31-9)33-19;1-10-20(27-5)17(3)14-15-19(26)16(2)12-11-13-18(4)21-22(28-6)23(29-7)24(30-8)25(31-9)32-21;1-8(6-7-14)9-10(15-2)11(16-3)12(17-4)13(18-5)19-9;1-6-13(16-5)11(3)8-7-10(2)12(4)9-18(14,15)17/h12-19,21-26H,11H2,1-10H3;11-14,16-26H,10H2,1-9H3;11-17,19-26H,10H2,1-9H3;6-7,9-13H,1-5H3;7-8,10-13H,6,9,17H2,1-5H3/b13-12+,16-15+,20-14+;12-11+,15-13+;12-11+,15-14+,18-13+;8-6+;8-7+/t17-,18-,19-,21-,22+,23+,24-,25+,26-;14-,16+,17-,18+,19+,20+,21+,22+,23-,24+,25-;16-,17-,19-,20-,21+,22?,23-,24+,25-;9-,10-,11+,12-,13-;10-,11-,12-,13-/m00010/s1/i;;;;17T/t;;;;10-,11-,12-,13-,17?
• InChIKey: KKEHDKHWUXOZGQ-KCWIHJNFSA-N
• XLogP: 14.67
• TPSA: 325.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 54
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1954.61
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-ol;(1R,2S,3E,5E)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-6-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol;[(E,2R,3S,6S,7S)-7-methoxy-2,3,6-trimethylnon-4-enyl]sulfonyl-tritiophosphane;(2S,3R,4S,5R,6R)-2,3,4,5-tetramethoxy-6-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,7,10-trimethyltrideca-2,4,8-trien-2-yl]oxane;(E)-3-[(2R,3R,4S,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-2-enal?

The IUPAC name of (2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-ol;(1R,2S,3E,5E)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-6-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol;[(E,2R,3S,6S,7S)-7-methoxy-2,3,6-trimethylnon-4-enyl]sulfonyl-tritiophosphane;(2S,3R,4S,5R,6R)-2,3,4,5-tetramethoxy-6-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,7,10-trimethyltrideca-2,4,8-trien-2-yl]oxane;(E)-3-[(2R,3R,4S,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-2-enal (CID 159158357) is (2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-ol;(1R,2S,3E,5E)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-6-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol;[(E,2R,3S,6S,7S)-7-methoxy-2,3,6-trimethylnon-4-enyl]sulfonyl-tritiophosphane;(2S,3R,4S,5R,6R)-2,3,4,5-tetramethoxy-6-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,7,10-trimethyltrideca-2,4,8-trien-2-yl]oxane;(E)-3-[(2R,3R,4S,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-2-enal.

What is the SMILES notation for (2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-ol;(1R,2S,3E,5E)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-6-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol;[(E,2R,3S,6S,7S)-7-methoxy-2,3,6-trimethylnon-4-enyl]sulfonyl-tritiophosphane;(2S,3R,4S,5R,6R)-2,3,4,5-tetramethoxy-6-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,7,10-trimethyltrideca-2,4,8-trien-2-yl]oxane;(E)-3-[(2R,3R,4S,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-2-enal?

The canonical SMILES for (2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-ol;(1R,2S,3E,5E)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-6-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol;[(E,2R,3S,6S,7S)-7-methoxy-2,3,6-trimethylnon-4-enyl]sulfonyl-tritiophosphane;(2S,3R,4S,5R,6R)-2,3,4,5-tetramethoxy-6-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,7,10-trimethyltrideca-2,4,8-trien-2-yl]oxane;(E)-3-[(2R,3R,4S,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-2-enal is CC[C@H](OC)[C@@H](C)/C=C/[C@H](C)[C@@H](C)/C=C/C=C(\C)[C@H]1O[C@H](OC)[C@H](OC)[C@@H](OC)[C@@H]1OC.CC[C@H](OC)[C@@H](C)/C=C/[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@H]1O[C@H](OC)[C@H](OC)[C@@H](OC)C1OC.CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@H]1O[C@H](OC)[C@H](OC)[C@@H](OC)[C@@H]1OC.CO[C@@H]1O[C@H](/C(C)=C/C=O)[C@@H](OC)[C@H](OC)[C@H]1OC.[3H]PS(=O)(=O)C[C@H](C)[C@@H](C)/C=C/[C@H](C)[C@H](CC)OC.

What is the InChIKey of (2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-ol;(1R,2S,3E,5E)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-6-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol;[(E,2R,3S,6S,7S)-7-methoxy-2,3,6-trimethylnon-4-enyl]sulfonyl-tritiophosphane;(2S,3R,4S,5R,6R)-2,3,4,5-tetramethoxy-6-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,7,10-trimethyltrideca-2,4,8-trien-2-yl]oxane;(E)-3-[(2R,3R,4S,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-2-enal?

The InChIKey is KKEHDKHWUXOZGQ-KCWIHJNFSA-N. The full InChI is InChI=1S/C26H46O6.C25H44O8.C25H44O7.C13H22O6.C13H27O3PS/c1-11-21(27-6)19(4)16-15-18(3)17(2)13-12-14-20(5)22-23(28-7)24(29-8)25(30-9)26(31-10)32-22;1-10-17(27-5)16(4)20-21(32-20)18(26)14(2)12-11-13-15(3)19-22(28-6)23(29-7)24(30-8)25(31-9)33-19;1-10-20(27-5)17(3)14-15-19(26)16(2)12-11-13-18(4)21-22(28-6)23(29-7)24(30-8)25(31-9)32-21;1-8(6-7-14)9-10(15-2)11(16-3)12(17-4)13(18-5)19-9;1-6-13(16-5)11(3)8-7-10(2)12(4)9-18(14,15)17/h12-19,21-26H,11H2,1-10H3;11-14,16-26H,10H2,1-9H3;11-17,19-26H,10H2,1-9H3;6-7,9-13H,1-5H3;7-8,10-13H,6,9,17H2,1-5H3/b13-12+,16-15+,20-14+;12-11+,15-13+;12-11+,15-14+,18-13+;8-6+;8-7+/t17-,18-,19-,21-,22+,23+,24-,25+,26-;14-,16+,17-,18+,19+,20+,21+,22+,23-,24+,25-;16-,17-,19-,20-,21+,22?,23-,24+,25-;9-,10-,11+,12-,13-;10-,11-,12-,13-/m00010/s1/i;;;;17T/t;;;;10-,11-,12-,13-,17?.

What are the key properties of (2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-ol;(1R,2S,3E,5E)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-6-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol;[(E,2R,3S,6S,7S)-7-methoxy-2,3,6-trimethylnon-4-enyl]sulfonyl-tritiophosphane;(2S,3R,4S,5R,6R)-2,3,4,5-tetramethoxy-6-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,7,10-trimethyltrideca-2,4,8-trien-2-yl]oxane;(E)-3-[(2R,3R,4S,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-2-enal?

(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-ol;(1R,2S,3E,5E)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-6-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol;[(E,2R,3S,6S,7S)-7-methoxy-2,3,6-trimethylnon-4-enyl]sulfonyl-tritiophosphane;(2S,3R,4S,5R,6R)-2,3,4,5-tetramethoxy-6-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,7,10-trimethyltrideca-2,4,8-trien-2-yl]oxane;(E)-3-[(2R,3R,4S,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-2-enal has a molecular weight of 1954.61 g/mol, XLogP of 14.67, 54 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-ol;(1R,2S,3E,5E)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-6-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol;[(E,2R,3S,6S,7S)-7-methoxy-2,3,6-trimethylnon-4-enyl]sulfonyl-tritiophosphane;(2S,3R,4S,5R,6R)-2,3,4,5-tetramethoxy-6-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,7,10-trimethyltrideca-2,4,8-trien-2-yl]oxane;(E)-3-[(2R,3R,4S,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-2-enal is sourced from PubChem (CID 159158357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).