(2E,4E,6E,8E,10E,13S)-13-hydroxy-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

C34H52O5 — CID 172769767

IUPAC(2E,4E,6E,8E,10E,13S)-13-hydroxy-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
SMILESCCC[C@H](O)C/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
InChIInChI=1S/C34H52O5/c1-8-13-29(35)21-20-25(4)14-11-15-26(5)22-27(6)23-31(34(37)38)30-17-12-19-33(36)39-32(24(2)3)18-10-9-16-28(30)7/h9-11,14-15,20,22-24,28-30,32,35H,8,12-13,16-19,21H2,1-7H3,(H,37,38)/b10-9+,14-11+,25-20+,26-15+,27-22+,31-23+/t28-,29-,30-,32+/m0/s1
InChIKeyMUKKFYJMDYVTCW-OTIUAPCNSA-N
MW540.79 g/mol
LogP8.28
Rot. Bonds11

About (2E,4E,6E,8E,10E,13S)-13-hydroxy-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,13S)-13-hydroxy-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 172769767) has the molecular formula C34H52O5 and a molecular weight of 540.79 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,13S)-13-hydroxy-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,13S)-13-hydroxy-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 CID172769767
Molecular FormulaC34H52O5
Molecular Weight540.79 g/mol
Exact Mass540.38
IUPAC Name(2E,4E,6E,8E,10E,13S)-13-hydroxy-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
SMILESCCC[C@H](O)C/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
InChIInChI=1S/C34H52O5/c1-8-13-29(35)21-20-25(4)14-11-15-26(5)22-27(6)23-31(34(37)38)30-17-12-19-33(36)39-32(24(2)3)18-10-9-16-28(30)7/h9-11,14-15,20,22-24,28-30,32,35H,8,12-13,16-19,21H2,1-7H3,(H,37,38)/b10-9+,14-11+,25-20+,26-15+,27-22+,31-23+/t28-,29-,30-,32+/m0/s1
InChIKeyMUKKFYJMDYVTCW-OTIUAPCNSA-N
XLogP8.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze (2E,4E,6E,8E,10E,13S)-13-hydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,13S)-13-hydroxy-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,13S)-13-hydroxy-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 172769767) is (2E,4E,6E,8E,10E,13S)-13-hydroxy-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,13S)-13-hydroxy-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,13S)-13-hydroxy-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/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,13S)-13-hydroxy-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 MUKKFYJMDYVTCW-OTIUAPCNSA-N. The full InChI is InChI=1S/C34H52O5/c1-8-13-29(35)21-20-25(4)14-11-15-26(5)22-27(6)23-31(34(37)38)30-17-12-19-33(36)39-32(24(2)3)18-10-9-16-28(30)7/h9-11,14-15,20,22-24,28-30,32,35H,8,12-13,16-19,21H2,1-7H3,(H,37,38)/b10-9+,14-11+,25-20+,26-15+,27-22+,31-23+/t28-,29-,30-,32+/m0/s1.
What are the key properties of (2E,4E,6E,8E,10E,13S)-13-hydroxy-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,13S)-13-hydroxy-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 540.79 g/mol, XLogP of 8.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E,13S)-13-hydroxy-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 172769767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).