[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-trihydroxy-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate

C44H68O10 — CID 66575235

About [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-trihydroxy-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate

[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-trihydroxy-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate (PubChem CID 66575235) has the molecular formula C44H68O10 and a molecular weight of 757.02 g/mol. Its IUPAC name is [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-trihydroxy-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate.

Molecular Properties

• Compound Name: [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-trihydroxy-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate
• PubChem CID: 66575235
• Molecular Formula: C44H68O10
• Molecular Weight: 757.02 g/mol
• Exact Mass: 756.48
• IUPAC Name: [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-trihydroxy-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate
• SMILES: CC(=O)[C@@H](O)[C@H](O)[C@@H](O)/C=C(C)/C=C/C=C(C)/C=C(C)/C=C/C(=O)O[C@H]1CCCC(=O)O[C@@H]([C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O)C/C=C(\C)C[C@@H]1C
• InChI: InChI=1S/C44H68O10/c1-27(13-11-14-28(2)25-38(48)44(52)43(51)36(10)46)21-29(3)18-20-42(50)53-39-15-12-16-41(49)54-40(19-17-30(4)22-33(39)7)34(8)24-31(5)23-32(6)37(47)26-35(9)45/h11,13-14,17-18,20-21,23,25,32-35,37-40,43-45,47-48,51-52H,12,15-16,19,22,24,26H2,1-10H3/b14-11+,20-18+,27-13+,28-25+,29-21+,30-17+,31-23+/t32-,33+,34+,35-,37-,38+,39+,40-,43-,44-/m1/s1
• InChIKey: QPQJYLVYMZDZMC-ZMDDMNJRSA-N
• XLogP: 6.72
• TPSA: 170.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.02
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-trihydroxy-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate?

The IUPAC name of [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-trihydroxy-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate (CID 66575235) is [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-trihydroxy-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate.

What is the SMILES notation for [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-trihydroxy-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate?

The canonical SMILES for [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-trihydroxy-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate is CC(=O)[C@@H](O)[C@H](O)[C@@H](O)/C=C(C)/C=C/C=C(C)/C=C(C)/C=C/C(=O)O[C@H]1CCCC(=O)O[C@@H]([C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O)C/C=C(\C)C[C@@H]1C.

What is the InChIKey of [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-trihydroxy-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate?

The InChIKey is QPQJYLVYMZDZMC-ZMDDMNJRSA-N. The full InChI is InChI=1S/C44H68O10/c1-27(13-11-14-28(2)25-38(48)44(52)43(51)36(10)46)21-29(3)18-20-42(50)53-39-15-12-16-41(49)54-40(19-17-30(4)22-33(39)7)34(8)24-31(5)23-32(6)37(47)26-35(9)45/h11,13-14,17-18,20-21,23,25,32-35,37-40,43-45,47-48,51-52H,12,15-16,19,22,24,26H2,1-10H3/b14-11+,20-18+,27-13+,28-25+,29-21+,30-17+,31-23+/t32-,33+,34+,35-,37-,38+,39+,40-,43-,44-/m1/s1.

What are the key properties of [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-trihydroxy-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate?

[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-trihydroxy-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate has a molecular weight of 757.02 g/mol, XLogP of 6.72, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-trihydroxy-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 66575235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).