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

C42H62O10 — CID 73349928

IUPAC(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@H]1[C@@H](CCOCc2ccc(COCC[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C42H62O10/c1-25-7-13-33-27(3)35(45-37-41(33)31(25)15-19-39(5,47-37)49-51-41)17-21-43-23-29-9-11-30(12-10-29)24-44-22-18-36-28(4)34-14-8-26(2)32-16-20-40(6)48-38(46-36)42(32,34)52-50-40/h9-12,25-28,31-38H,7-8,13-24H2,1-6H3/t25-,26-,27-,28-,31+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-/m1/s1
InChIKeyXUFYPWXZXHYZIH-QDYPORCMSA-N
MW726.95 g/mol
LogP8.00
Rot. Bonds10

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

(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 73349928) has the molecular formula C42H62O10 and a molecular weight of 726.95 g/mol. Its IUPAC name is (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID73349928
Molecular FormulaC42H62O10
Molecular Weight726.95 g/mol
Exact Mass726.43
IUPAC Name(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@H]1[C@@H](CCOCc2ccc(COCC[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C42H62O10/c1-25-7-13-33-27(3)35(45-37-41(33)31(25)15-19-39(5,47-37)49-51-41)17-21-43-23-29-9-11-30(12-10-29)24-44-22-18-36-28(4)34-14-8-26(2)32-16-20-40(6)48-38(46-36)42(32,34)52-50-40/h9-12,25-28,31-38H,7-8,13-24H2,1-6H3/t25-,26-,27-,28-,31+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-/m1/s1
InChIKeyXUFYPWXZXHYZIH-QDYPORCMSA-N
XLogP8.00
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.95
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(2-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10070766
(1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(4-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10693437
phenyl bis[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] phosphate
CID 11377724
[2-(hydroxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methanol
CID 11592827
(1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(3-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11796406
phenyl bis[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] phosphate
CID 12991795
phenyl bis[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl] phosphate
CID 44570793
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[2-[4-[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 53678198
[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol
CID 10692596
(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10695688
(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10790540
[4-[[(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]oxymethyl]phenyl]methanol
CID 11014967

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 73349928) is (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@H]1[C@@H](CCOCc2ccc(COCC[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)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 (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is XUFYPWXZXHYZIH-QDYPORCMSA-N. The full InChI is InChI=1S/C42H62O10/c1-25-7-13-33-27(3)35(45-37-41(33)31(25)15-19-39(5,47-37)49-51-41)17-21-43-23-29-9-11-30(12-10-29)24-44-22-18-36-28(4)34-14-8-26(2)32-16-20-40(6)48-38(46-36)42(32,34)52-50-40/h9-12,25-28,31-38H,7-8,13-24H2,1-6H3/t25-,26-,27-,28-,31+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-/m1/s1.
What are the key properties of (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 726.95 g/mol, XLogP of 8.00, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 73349928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).