(2E,4E,6E,8E,10E,12S,13S)-12,13-dihydroxy-4,6,10-trimethyl-2-[(6S,7S,9E,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]hexadeca-2,4,6,8,10-pentaenoic acid

C34H52O6 — CID 172695728

About (2E,4E,6E,8E,10E,12S,13S)-12,13-dihydroxy-4,6,10-trimethyl-2-[(6S,7S,9E,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]hexadeca-2,4,6,8,10-pentaenoic acid

(2E,4E,6E,8E,10E,12S,13S)-12,13-dihydroxy-4,6,10-trimethyl-2-[(6S,7S,9E,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]hexadeca-2,4,6,8,10-pentaenoic acid (PubChem CID 172695728) has the molecular formula C34H52O6 and a molecular weight of 556.78 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12S,13S)-12,13-dihydroxy-4,6,10-trimethyl-2-[(6S,7S,9E,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]hexadeca-2,4,6,8,10-pentaenoic acid.

Molecular Properties

• Compound Name: (2E,4E,6E,8E,10E,12S,13S)-12,13-dihydroxy-4,6,10-trimethyl-2-[(6S,7S,9E,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]hexadeca-2,4,6,8,10-pentaenoic acid
• PubChem CID: 172695728
• Molecular Formula: C34H52O6
• Molecular Weight: 556.78 g/mol
• Exact Mass: 556.38
• IUPAC Name: (2E,4E,6E,8E,10E,12S,13S)-12,13-dihydroxy-4,6,10-trimethyl-2-[(6S,7S,9E,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]hexadeca-2,4,6,8,10-pentaenoic acid
• SMILES: CCC[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(C)C)C/C=C/C[C@@H]1C
• InChI: InChI=1S/C34H52O6/c1-8-13-30(35)31(36)22-25(5)15-11-14-24(4)20-26(6)21-29(34(38)39)28-17-12-19-33(37)40-32(23(2)3)18-10-9-16-27(28)7/h9-11,14-15,20-23,27-28,30-32,35-36H,8,12-13,16-19H2,1-7H3,(H,38,39)/b10-9+,15-11+,24-14+,25-22+,26-20+,29-21+/t27-,28-,30-,31-,32+/m0/s1
• InChIKey: CHGVBZDAFXYEBE-DZIAXTNVSA-N
• XLogP: 7.25
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.78
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 (2E,4E,6E,8E,10E,12S,13S)-12,13-dihydroxy-4,6,10-trimethyl-2-[(6S,7S,9E,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]hexadeca-2,4,6,8,10-pentaenoic acid?

The IUPAC name of (2E,4E,6E,8E,10E,12S,13S)-12,13-dihydroxy-4,6,10-trimethyl-2-[(6S,7S,9E,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]hexadeca-2,4,6,8,10-pentaenoic acid (CID 172695728) is (2E,4E,6E,8E,10E,12S,13S)-12,13-dihydroxy-4,6,10-trimethyl-2-[(6S,7S,9E,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]hexadeca-2,4,6,8,10-pentaenoic acid.

What is the SMILES notation for (2E,4E,6E,8E,10E,12S,13S)-12,13-dihydroxy-4,6,10-trimethyl-2-[(6S,7S,9E,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]hexadeca-2,4,6,8,10-pentaenoic acid?

The canonical SMILES for (2E,4E,6E,8E,10E,12S,13S)-12,13-dihydroxy-4,6,10-trimethyl-2-[(6S,7S,9E,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]hexadeca-2,4,6,8,10-pentaenoic acid is CCC[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(C)C)C/C=C/C[C@@H]1C.

What is the InChIKey of (2E,4E,6E,8E,10E,12S,13S)-12,13-dihydroxy-4,6,10-trimethyl-2-[(6S,7S,9E,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]hexadeca-2,4,6,8,10-pentaenoic acid?

The InChIKey is CHGVBZDAFXYEBE-DZIAXTNVSA-N. The full InChI is InChI=1S/C34H52O6/c1-8-13-30(35)31(36)22-25(5)15-11-14-24(4)20-26(6)21-29(34(38)39)28-17-12-19-33(37)40-32(23(2)3)18-10-9-16-27(28)7/h9-11,14-15,20-23,27-28,30-32,35-36H,8,12-13,16-19H2,1-7H3,(H,38,39)/b10-9+,15-11+,24-14+,25-22+,26-20+,29-21+/t27-,28-,30-,31-,32+/m0/s1.

What are the key properties of (2E,4E,6E,8E,10E,12S,13S)-12,13-dihydroxy-4,6,10-trimethyl-2-[(6S,7S,9E,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]hexadeca-2,4,6,8,10-pentaenoic acid?

(2E,4E,6E,8E,10E,12S,13S)-12,13-dihydroxy-4,6,10-trimethyl-2-[(6S,7S,9E,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]hexadeca-2,4,6,8,10-pentaenoic acid has a molecular weight of 556.78 g/mol, XLogP of 7.25, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8E,10E,12S,13S)-12,13-dihydroxy-4,6,10-trimethyl-2-[(6S,7S,9E,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]hexadeca-2,4,6,8,10-pentaenoic acid is sourced from PubChem (CID 172695728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).