[(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,11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate

C43H70O8 — CID 25172513

IUPAC[(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,11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate
SMILESCC[C@H](O)C[C@H](O)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
InChIInChI=1S/C43H70O8/c1-11-37(45)27-38(46)18-15-28(2)21-31(5)22-29(3)17-20-43(49)50-40-13-12-14-42(48)51-41(19-16-30(4)23-34(40)8)35(9)25-32(6)24-33(7)39(47)26-36(10)44/h15-17,20-22,24,33-41,44-47H,11-14,18-19,23,25-27H2,1-10H3/b20-17+,28-15+,29-22+,30-16+,31-21+,32-24+/t33-,34+,35+,36-,37+,38-,39-,40+,41-/m1/s1
InChIKeyVOCMPGXMAVRLMS-NWIZFJBDSA-N
MW715.02 g/mol
LogP8.40
Rot. Bonds17

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,11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate

[(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,11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate (PubChem CID 25172513) has the molecular formula C43H70O8 and a molecular weight of 715.02 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,11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate.

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,11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate
PubChem CID25172513
Molecular FormulaC43H70O8
Molecular Weight715.02 g/mol
Exact Mass714.51
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,11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate
SMILESCC[C@H](O)C[C@H](O)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
InChIInChI=1S/C43H70O8/c1-11-37(45)27-38(46)18-15-28(2)21-31(5)22-29(3)17-20-43(49)50-40-13-12-14-42(48)51-41(19-16-30(4)23-34(40)8)35(9)25-32(6)24-33(7)39(47)26-36(10)44/h15-17,20-22,24,33-41,44-47H,11-14,18-19,23,25-27H2,1-10H3/b20-17+,28-15+,29-22+,30-16+,31-21+,32-24+/t33-,34+,35+,36-,37+,38-,39-,40+,41-/m1/s1
InChIKeyVOCMPGXMAVRLMS-NWIZFJBDSA-N
XLogP8.40
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.02
LogP ≤ 58.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 [(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,11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate with MolForge

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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,11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate?
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,11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate (CID 25172513) 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,11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate.
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,11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate?
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,11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate is CC[C@H](O)C[C@H](O)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,11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate?
The InChIKey is VOCMPGXMAVRLMS-NWIZFJBDSA-N. The full InChI is InChI=1S/C43H70O8/c1-11-37(45)27-38(46)18-15-28(2)21-31(5)22-29(3)17-20-43(49)50-40-13-12-14-42(48)51-41(19-16-30(4)23-34(40)8)35(9)25-32(6)24-33(7)39(47)26-36(10)44/h15-17,20-22,24,33-41,44-47H,11-14,18-19,23,25-27H2,1-10H3/b20-17+,28-15+,29-22+,30-16+,31-21+,32-24+/t33-,34+,35+,36-,37+,38-,39-,40+,41-/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,11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate?
[(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,11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate has a molecular weight of 715.02 g/mol, XLogP of 8.40, 17 rotatable bonds, 4 hydrogen bond donors, and 8 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,11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate is sourced from PubChem (CID 25172513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).