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

C40H60O10 — CID 169492122

IUPAC(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
SMILESC[C@@H]([C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@@H](C)O)[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](C)[C@@H](C)O)OC(=O)/C=C/C=C/[C@@H]1C
InChIInChI=1S/C40H60O10/c1-23(31(9)41)19-21-33(43)27(5)37(47)29(7)39-25(3)15-11-13-18-36(46)50-40(26(4)16-12-14-17-35(45)49-39)30(8)38(48)28(6)34(44)22-20-24(2)32(10)42/h11-32,37-42,47-48H,1-10H3/b15-11+,16-12+,17-14+,18-13+,21-19+,22-20+/t23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,37-,38-,39-,40-/m0/s1
InChIKeyGRJNGBMLFQOFLI-OXHNKOGUSA-N
MW700.91 g/mol
LogP4.87
Rot. Bonds14

About (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-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,13E,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (PubChem CID 169492122) has the molecular formula C40H60O10 and a molecular weight of 700.91 g/mol. Its IUPAC name is (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-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,13E,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
PubChem CID169492122
Molecular FormulaC40H60O10
Molecular Weight700.91 g/mol
Exact Mass700.42
IUPAC Name(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
SMILESC[C@@H]([C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@@H](C)O)[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](C)[C@@H](C)O)OC(=O)/C=C/C=C/[C@@H]1C
InChIInChI=1S/C40H60O10/c1-23(31(9)41)19-21-33(43)27(5)37(47)29(7)39-25(3)15-11-13-18-36(46)50-40(26(4)16-12-14-17-35(45)49-39)30(8)38(48)28(6)34(44)22-20-24(2)32(10)42/h11-32,37-42,47-48H,1-10H3/b15-11+,16-12+,17-14+,18-13+,21-19+,22-20+/t23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,37-,38-,39-,40-/m0/s1
InChIKeyGRJNGBMLFQOFLI-OXHNKOGUSA-N
XLogP4.87
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.91
LogP ≤ 54.87
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,13E,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-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,13E,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-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,13E,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (CID 169492122) is (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-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,13E,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-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,13E,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione is C[C@@H]([C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@@H](C)O)[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](C)[C@@H](C)O)OC(=O)/C=C/C=C/[C@@H]1C.
What is the InChIKey of (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione?
The InChIKey is GRJNGBMLFQOFLI-OXHNKOGUSA-N. The full InChI is InChI=1S/C40H60O10/c1-23(31(9)41)19-21-33(43)27(5)37(47)29(7)39-25(3)15-11-13-18-36(46)50-40(26(4)16-12-14-17-35(45)49-39)30(8)38(48)28(6)34(44)22-20-24(2)32(10)42/h11-32,37-42,47-48H,1-10H3/b15-11+,16-12+,17-14+,18-13+,21-19+,22-20+/t23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,37-,38-,39-,40-/m0/s1.
What are the key properties of (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-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,13E,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-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 700.91 g/mol, XLogP of 4.87, 14 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,13E,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-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 169492122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).