(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[2-[3-[2-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethynyl]phenyl]ethynyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C40H50O8 — CID 73348326

IUPAC(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[2-[3-[2-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethynyl]phenyl]ethynyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@H]1[C@@H](C#Cc2cccc(C#C[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C40H50O8/c1-23-10-14-31-25(3)33(41-35-39(31)29(23)18-20-37(5,43-35)45-47-39)16-12-27-8-7-9-28(22-27)13-17-34-26(4)32-15-11-24(2)30-19-21-38(6)44-36(42-34)40(30,32)48-46-38/h7-9,22-26,29-36H,10-11,14-15,18-21H2,1-6H3/t23-,24-,25-,26-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39-,40-/m1/s1
InChIKeyWPMIGTLWXKCKNT-FULCRSGHSA-N
MW658.83 g/mol
LogP6.89
Rot. Bonds

About (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[2-[3-[2-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethynyl]phenyl]ethynyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[2-[3-[2-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethynyl]phenyl]ethynyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 73348326) has the molecular formula C40H50O8 and a molecular weight of 658.83 g/mol. Its IUPAC name is (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[2-[3-[2-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethynyl]phenyl]ethynyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[2-[3-[2-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethynyl]phenyl]ethynyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID73348326
Molecular FormulaC40H50O8
Molecular Weight658.83 g/mol
Exact Mass658.35
IUPAC Name(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[2-[3-[2-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethynyl]phenyl]ethynyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@H]1[C@@H](C#Cc2cccc(C#C[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C40H50O8/c1-23-10-14-31-25(3)33(41-35-39(31)29(23)18-20-37(5,43-35)45-47-39)16-12-27-8-7-9-28(22-27)13-17-34-26(4)32-15-11-24(2)30-19-21-38(6)44-36(42-34)40(30,32)48-46-38/h7-9,22-26,29-36H,10-11,14-15,18-21H2,1-6H3/t23-,24-,25-,26-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39-,40-/m1/s1
InChIKeyWPMIGTLWXKCKNT-FULCRSGHSA-N
XLogP6.89
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.83
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[2-[3-[2-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethynyl]phenyl]ethynyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[2-[3-[2-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethynyl]phenyl]ethynyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[2-[3-[2-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethynyl]phenyl]ethynyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 73348326) is (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[2-[3-[2-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethynyl]phenyl]ethynyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[2-[3-[2-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethynyl]phenyl]ethynyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[2-[3-[2-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethynyl]phenyl]ethynyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@H]1[C@@H](C#Cc2cccc(C#C[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[2-[3-[2-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethynyl]phenyl]ethynyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is WPMIGTLWXKCKNT-FULCRSGHSA-N. The full InChI is InChI=1S/C40H50O8/c1-23-10-14-31-25(3)33(41-35-39(31)29(23)18-20-37(5,43-35)45-47-39)16-12-27-8-7-9-28(22-27)13-17-34-26(4)32-15-11-24(2)30-19-21-38(6)44-36(42-34)40(30,32)48-46-38/h7-9,22-26,29-36H,10-11,14-15,18-21H2,1-6H3/t23-,24-,25-,26-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39-,40-/m1/s1.
What are the key properties of (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[2-[3-[2-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethynyl]phenyl]ethynyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[2-[3-[2-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethynyl]phenyl]ethynyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 658.83 g/mol, XLogP of 6.89, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[2-[3-[2-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethynyl]phenyl]ethynyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 73348326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).