(3E,5E,7S,8S,11E,13Z,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

C42H64O10 — CID 163110273

IUPAC(3E,5E,7S,8S,11E,13Z,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
SMILESCCC(/C=C/C(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C/C=C\[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](CC)[C@@H](C)O)OC(=O)/C=C/C=C/[C@@H]1C)[C@@H](C)O
InChIInChI=1S/C42H64O10/c1-11-33(31(9)43)21-23-35(45)27(5)39(49)29(7)41-25(3)17-13-15-20-38(48)52-42(26(4)18-14-16-19-37(47)51-41)30(8)40(50)28(6)36(46)24-22-34(12-2)32(10)44/h13-34,39-44,49-50H,11-12H2,1-10H3/b17-13-,18-14+,19-16+,20-15+,23-21+,24-22+/t25-,26-,27+,28+,29-,30-,31+,32+,33-,34?,39-,40-,41-,42-/m0/s1
InChIKeyJVUXDWXWTYQXKG-PYLPGYCVSA-N
MW728.96 g/mol
LogP5.65
Rot. Bonds16

About (3E,5E,7S,8S,11E,13Z,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

(3E,5E,7S,8S,11E,13Z,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (PubChem CID 163110273) has the molecular formula C42H64O10 and a molecular weight of 728.96 g/mol. Its IUPAC name is (3E,5E,7S,8S,11E,13Z,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione.

Molecular Properties

Compound Name(3E,5E,7S,8S,11E,13Z,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
PubChem CID163110273
Molecular FormulaC42H64O10
Molecular Weight728.96 g/mol
Exact Mass728.45
IUPAC Name(3E,5E,7S,8S,11E,13Z,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
SMILESCCC(/C=C/C(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C/C=C\[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](CC)[C@@H](C)O)OC(=O)/C=C/C=C/[C@@H]1C)[C@@H](C)O
InChIInChI=1S/C42H64O10/c1-11-33(31(9)43)21-23-35(45)27(5)39(49)29(7)41-25(3)17-13-15-20-38(48)52-42(26(4)18-14-16-19-37(47)51-41)30(8)40(50)28(6)36(46)24-22-34(12-2)32(10)44/h13-34,39-44,49-50H,11-12H2,1-10H3/b17-13-,18-14+,19-16+,20-15+,23-21+,24-22+/t25-,26-,27+,28+,29-,30-,31+,32+,33-,34?,39-,40-,41-,42-/m0/s1
InChIKeyJVUXDWXWTYQXKG-PYLPGYCVSA-N
XLogP5.65
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.96
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3E,5E,7S,8S,11E,13Z,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7S,8S,11E,13Z,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione?
The IUPAC name of (3E,5E,7S,8S,11E,13Z,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (CID 163110273) is (3E,5E,7S,8S,11E,13Z,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione.
What is the SMILES notation for (3E,5E,7S,8S,11E,13Z,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione?
The canonical SMILES for (3E,5E,7S,8S,11E,13Z,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione is CCC(/C=C/C(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C/C=C\[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](CC)[C@@H](C)O)OC(=O)/C=C/C=C/[C@@H]1C)[C@@H](C)O.
What is the InChIKey of (3E,5E,7S,8S,11E,13Z,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione?
The InChIKey is JVUXDWXWTYQXKG-PYLPGYCVSA-N. The full InChI is InChI=1S/C42H64O10/c1-11-33(31(9)43)21-23-35(45)27(5)39(49)29(7)41-25(3)17-13-15-20-38(48)52-42(26(4)18-14-16-19-37(47)51-41)30(8)40(50)28(6)36(46)24-22-34(12-2)32(10)44/h13-34,39-44,49-50H,11-12H2,1-10H3/b17-13-,18-14+,19-16+,20-15+,23-21+,24-22+/t25-,26-,27+,28+,29-,30-,31+,32+,33-,34?,39-,40-,41-,42-/m0/s1.
What are the key properties of (3E,5E,7S,8S,11E,13Z,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione?
(3E,5E,7S,8S,11E,13Z,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione has a molecular weight of 728.96 g/mol, XLogP of 5.65, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7S,8S,11E,13Z,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione is sourced from PubChem (CID 163110273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).