(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

C42H56O10S — CID 72946864

IUPAC(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
SMILESC[C@H]1[C@@H](OCCC#Cc2ccc(C#CCCO[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)s2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C42H56O10S/c1-25-13-17-33-27(3)35(45-37-41(33)31(25)19-21-39(5,47-37)49-51-41)43-23-9-7-11-29-15-16-30(53-29)12-8-10-24-44-36-28(4)34-18-14-26(2)32-20-22-40(6)48-38(46-36)42(32,34)52-50-40/h15-16,25-28,31-38H,9-10,13-14,17-24H2,1-6H3/t25-,26-,27-,28-,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41-,42-/m1/s1
InChIKeyRUIZZHDETIGHKC-HGYBXZQSSA-N
MW752.97 g/mol
LogP7.68
Rot. Bonds6

About (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

(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 (PubChem CID 72946864) has the molecular formula C42H56O10S and a molecular weight of 752.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72946864
Molecular FormulaC42H56O10S
Molecular Weight752.97 g/mol
Exact Mass752.36
IUPAC Name(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
SMILESC[C@H]1[C@@H](OCCC#Cc2ccc(C#CCCO[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)s2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C42H56O10S/c1-25-13-17-33-27(3)35(45-37-41(33)31(25)19-21-39(5,47-37)49-51-41)43-23-9-7-11-29-15-16-30(53-29)12-8-10-24-44-36-28(4)34-18-14-26(2)32-20-22-40(6)48-38(46-36)42(32,34)52-50-40/h15-16,25-28,31-38H,9-10,13-14,17-24H2,1-6H3/t25-,26-,27-,28-,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41-,42-/m1/s1
InChIKeyRUIZZHDETIGHKC-HGYBXZQSSA-N
XLogP7.68
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.97
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[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 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
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,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
(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,4S,5R,8S,9S,10R,12R,13R)-10-butoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11724830
(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
(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
N-methyl-2-[[(1R,5R,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
CID 161237893
(1S,4S,5R,8S,9R,10S,12R,13R)-10-(3-bromopropoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10001320
N-methyl-2-[[(1S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
CID 58206186
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1[C@@H](OCCC#Cc2ccc(C#CCCO[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)s2)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-[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?
The InChIKey is RUIZZHDETIGHKC-HGYBXZQSSA-N. The full InChI is InChI=1S/C42H56O10S/c1-25-13-17-33-27(3)35(45-37-41(33)31(25)19-21-39(5,47-37)49-51-41)43-23-9-7-11-29-15-16-30(53-29)12-8-10-24-44-36-28(4)34-18-14-26(2)32-20-22-40(6)48-38(46-36)42(32,34)52-50-40/h15-16,25-28,31-38H,9-10,13-14,17-24H2,1-6H3/t25-,26-,27-,28-,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41-,42-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 752.97 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 11 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-[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 is sourced from PubChem (CID 72946864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).