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

C46H72O10 — CID 164608850

IUPAC(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
SMILESCC[C@@H]1[C@@H](C)O[C@@](OC)(/C(C)=C/[C@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)/C=C(\C)[C@@]3(OC)C[C@@H](OC)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C/C=C/[C@@H]2C)C[C@H]1OC
InChIInChI=1S/C46H72O10/c1-15-37-35(9)55-45(51-13,27-39(37)49-11)33(7)25-31(5)43-29(3)21-17-19-24-42(48)54-44(30(4)22-18-20-23-41(47)53-43)32(6)26-34(8)46(52-14)28-40(50-12)38(16-2)36(10)56-46/h17-26,29-32,35-40,43-44H,15-16,27-28H2,1-14H3/b21-17+,22-18+,23-20+,24-19+,33-25+,34-26+/t29-,30-,31-,32-,35+,36+,37+,38+,39+,40+,43-,44-,45+,46+/m0/s1
InChIKeyNRTYBSNXQFTVTP-BPMREDQYSA-N
MW785.07 g/mol
LogP8.87
Rot. Bonds12

About (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-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)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (PubChem CID 164608850) has the molecular formula C46H72O10 and a molecular weight of 785.07 g/mol. Its IUPAC name is (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-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)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
PubChem CID164608850
Molecular FormulaC46H72O10
Molecular Weight785.07 g/mol
Exact Mass784.51
IUPAC Name(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
SMILESCC[C@@H]1[C@@H](C)O[C@@](OC)(/C(C)=C/[C@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)/C=C(\C)[C@@]3(OC)C[C@@H](OC)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C/C=C/[C@@H]2C)C[C@H]1OC
InChIInChI=1S/C46H72O10/c1-15-37-35(9)55-45(51-13,27-39(37)49-11)33(7)25-31(5)43-29(3)21-17-19-24-42(48)54-44(30(4)22-18-20-23-41(47)53-43)32(6)26-34(8)46(52-14)28-40(50-12)38(16-2)36(10)56-46/h17-26,29-32,35-40,43-44H,15-16,27-28H2,1-14H3/b21-17+,22-18+,23-20+,24-19+,33-25+,34-26+/t29-,30-,31-,32-,35+,36+,37+,38+,39+,40+,43-,44-,45+,46+/m0/s1
InChIKeyNRTYBSNXQFTVTP-BPMREDQYSA-N
XLogP8.87
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.07
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-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)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (CID 164608850) is (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-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)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-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)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione is CC[C@@H]1[C@@H](C)O[C@@](OC)(/C(C)=C/[C@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)/C=C(\C)[C@@]3(OC)C[C@@H](OC)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C/C=C/[C@@H]2C)C[C@H]1OC.
What is the InChIKey of (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione?
The InChIKey is NRTYBSNXQFTVTP-BPMREDQYSA-N. The full InChI is InChI=1S/C46H72O10/c1-15-37-35(9)55-45(51-13,27-39(37)49-11)33(7)25-31(5)43-29(3)21-17-19-24-42(48)54-44(30(4)22-18-20-23-41(47)53-43)32(6)26-34(8)46(52-14)28-40(50-12)38(16-2)36(10)56-46/h17-26,29-32,35-40,43-44H,15-16,27-28H2,1-14H3/b21-17+,22-18+,23-20+,24-19+,33-25+,34-26+/t29-,30-,31-,32-,35+,36+,37+,38+,39+,40+,43-,44-,45+,46+/m0/s1.
What are the key properties of (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-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)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione has a molecular weight of 785.07 g/mol, XLogP of 8.87, 12 rotatable bonds, 0 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)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione is sourced from PubChem (CID 164608850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).