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

C48H58O10 — CID 72946460

IUPAC(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[3-[4-[4-[3-[[(1R,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]oxy]prop-1-ynyl]phenyl]phenyl]prop-2-ynoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@H]1[C@@H](OCC#Cc2ccc(-c3ccc(C#CCO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)cc3)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C48H58O10/c1-29-11-21-39-31(3)41(51-43-47(39)37(29)23-25-45(5,53-43)55-57-47)49-27-7-9-33-13-17-35(18-14-33)36-19-15-34(16-20-36)10-8-28-50-42-32(4)40-22-12-30(2)38-24-26-46(6)54-44(52-42)48(38,40)58-56-46/h13-20,29-32,37-44H,11-12,21-28H2,1-6H3/t29-,30-,31-,32-,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-/m1/s1
InChIKeyCUBVVDUVPFUEAL-SUZWQYNJSA-N
MW794.98 g/mol
LogP8.51
Rot. Bonds5

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

(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[3-[4-[4-[3-[[(1R,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]oxy]prop-1-ynyl]phenyl]phenyl]prop-2-ynoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 72946460) has the molecular formula C48H58O10 and a molecular weight of 794.98 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[3-[4-[4-[3-[[(1R,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]oxy]prop-1-ynyl]phenyl]phenyl]prop-2-ynoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[3-[4-[4-[3-[[(1R,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]oxy]prop-1-ynyl]phenyl]phenyl]prop-2-ynoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID72946460
Molecular FormulaC48H58O10
Molecular Weight794.98 g/mol
Exact Mass794.40
IUPAC Name(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[3-[4-[4-[3-[[(1R,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]oxy]prop-1-ynyl]phenyl]phenyl]prop-2-ynoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@H]1[C@@H](OCC#Cc2ccc(-c3ccc(C#CCO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)cc3)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C48H58O10/c1-29-11-21-39-31(3)41(51-43-47(39)37(29)23-25-45(5,53-43)55-57-47)49-27-7-9-33-13-17-35(18-14-33)36-19-15-34(16-20-36)10-8-28-50-42-32(4)40-22-12-30(2)38-24-26-46(6)54-44(52-42)48(38,40)58-56-46/h13-20,29-32,37-44H,11-12,21-28H2,1-6H3/t29-,30-,31-,32-,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-/m1/s1
InChIKeyCUBVVDUVPFUEAL-SUZWQYNJSA-N
XLogP8.51
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.98
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[3-[4-[3-[[(1R,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]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 72946459
(5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 140718358
(1R,4R,5R,8S,9R,10S,12S,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 163004724
(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(4-methylphenyl)methoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 121356288
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[4-[5-[4-[[(1R,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]oxy]but-1-ynyl]thiophen-2-yl]but-3-ynoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 72946864
(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-[(E)-4-[[(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 5473270
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(Z)-4-[[(1R,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]oxy]but-2-enoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 46227494
10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 500199
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 15427692
2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol
CID 123201928
(1S,5R,9R)-10-(2-bromoethoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 166876566
(1R,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-10-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10370323

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[3-[4-[4-[3-[[(1R,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]oxy]prop-1-ynyl]phenyl]phenyl]prop-2-ynoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[3-[4-[4-[3-[[(1R,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]oxy]prop-1-ynyl]phenyl]phenyl]prop-2-ynoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 72946460) is (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[3-[4-[4-[3-[[(1R,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]oxy]prop-1-ynyl]phenyl]phenyl]prop-2-ynoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[3-[4-[4-[3-[[(1R,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]oxy]prop-1-ynyl]phenyl]phenyl]prop-2-ynoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[3-[4-[4-[3-[[(1R,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]oxy]prop-1-ynyl]phenyl]phenyl]prop-2-ynoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@H]1[C@@H](OCC#Cc2ccc(-c3ccc(C#CCO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)cc3)cc2)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 (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[3-[4-[4-[3-[[(1R,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]oxy]prop-1-ynyl]phenyl]phenyl]prop-2-ynoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is CUBVVDUVPFUEAL-SUZWQYNJSA-N. The full InChI is InChI=1S/C48H58O10/c1-29-11-21-39-31(3)41(51-43-47(39)37(29)23-25-45(5,53-43)55-57-47)49-27-7-9-33-13-17-35(18-14-33)36-19-15-34(16-20-36)10-8-28-50-42-32(4)40-22-12-30(2)38-24-26-46(6)54-44(52-42)48(38,40)58-56-46/h13-20,29-32,37-44H,11-12,21-28H2,1-6H3/t29-,30-,31-,32-,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-/m1/s1.
What are the key properties of (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[3-[4-[4-[3-[[(1R,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]oxy]prop-1-ynyl]phenyl]phenyl]prop-2-ynoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[3-[4-[4-[3-[[(1R,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]oxy]prop-1-ynyl]phenyl]phenyl]prop-2-ynoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 794.98 g/mol, XLogP of 8.51, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[3-[4-[4-[3-[[(1R,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]oxy]prop-1-ynyl]phenyl]phenyl]prop-2-ynoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 72946460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).