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

C41H62O10 — CID 169492123

IUPAC(3E,5E,7S,8S,11E,13E,15S,16S)-8-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-16-[(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
SMILESCC[C@@H](/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](C)[C@@H](C)O)OC(=O)/C=C/C=C/[C@@H]1C)[C@@H](C)O
InChIInChI=1S/C41H62O10/c1-11-33(32(10)43)21-23-35(45)28(6)39(49)30(8)41-26(4)17-13-15-18-36(46)50-40(25(3)16-12-14-19-37(47)51-41)29(7)38(48)27(5)34(44)22-20-24(2)31(9)42/h12-33,38-43,48-49H,11H2,1-10H3/b16-12+,17-13+,18-15+,19-14+,22-20+,23-21+/t24-,25-,26-,27+,28+,29-,30-,31+,32+,33-,38-,39-,40-,41-/m0/s1
InChIKeyDINAQJFWVQUWBF-IVEAAZELSA-N
MW714.94 g/mol
LogP5.26
Rot. Bonds15

About (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-16-[(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,13E,15S,16S)-8-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-16-[(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 169492123) has the molecular formula C41H62O10 and a molecular weight of 714.94 g/mol. Its IUPAC name is (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-16-[(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,13E,15S,16S)-8-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-16-[(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 CID169492123
Molecular FormulaC41H62O10
Molecular Weight714.94 g/mol
Exact Mass714.43
IUPAC Name(3E,5E,7S,8S,11E,13E,15S,16S)-8-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-16-[(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
SMILESCC[C@@H](/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](C)[C@@H](C)O)OC(=O)/C=C/C=C/[C@@H]1C)[C@@H](C)O
InChIInChI=1S/C41H62O10/c1-11-33(32(10)43)21-23-35(45)28(6)39(49)30(8)41-26(4)17-13-15-18-36(46)50-40(25(3)16-12-14-19-37(47)51-41)29(7)38(48)27(5)34(44)22-20-24(2)31(9)42/h12-33,38-43,48-49H,11H2,1-10H3/b16-12+,17-13+,18-15+,19-14+,22-20+,23-21+/t24-,25-,26-,27+,28+,29-,30-,31+,32+,33-,38-,39-,40-,41-/m0/s1
InChIKeyDINAQJFWVQUWBF-IVEAAZELSA-N
XLogP5.26
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.94
LogP ≤ 55.26
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-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-16-[(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,13E,15S,16S)-8-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-16-[(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,13E,15S,16S)-8-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-16-[(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 169492123) is (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-16-[(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,13E,15S,16S)-8-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-16-[(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,13E,15S,16S)-8-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-16-[(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 CC[C@@H](/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](C)[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,13E,15S,16S)-8-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-16-[(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 DINAQJFWVQUWBF-IVEAAZELSA-N. The full InChI is InChI=1S/C41H62O10/c1-11-33(32(10)43)21-23-35(45)28(6)39(49)30(8)41-26(4)17-13-15-18-36(46)50-40(25(3)16-12-14-19-37(47)51-41)29(7)38(48)27(5)34(44)22-20-24(2)31(9)42/h12-33,38-43,48-49H,11H2,1-10H3/b16-12+,17-13+,18-15+,19-14+,22-20+,23-21+/t24-,25-,26-,27+,28+,29-,30-,31+,32+,33-,38-,39-,40-,41-/m0/s1.
What are the key properties of (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-16-[(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,13E,15S,16S)-8-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-16-[(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 714.94 g/mol, XLogP of 5.26, 15 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-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-16-[(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 169492123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).