(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

C42H54O10 — CID 72946459

About (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

(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 (PubChem CID 72946459) has the molecular formula C42H54O10 and a molecular weight of 718.88 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 72946459
• Molecular Formula: C42H54O10
• Molecular Weight: 718.88 g/mol
• Exact Mass: 718.37
• IUPAC Name: (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
• SMILES: C[C@H]1[C@@H](OCC#Cc2ccc(C#CCO[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
• InChI: InChI=1S/C42H54O10/c1-25-11-17-33-27(3)35(45-37-41(33)31(25)19-21-39(5,47-37)49-51-41)43-23-7-9-29-13-15-30(16-14-29)10-8-24-44-36-28(4)34-18-12-26(2)32-20-22-40(6)48-38(46-36)42(32,34)52-50-40/h13-16,25-28,31-38H,11-12,17-24H2,1-6H3/t25-,26-,27-,28-,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41-,42-/m1/s1
• InChIKey: JBBXAQOMVTYUIY-HGYBXZQSSA-N
• XLogP: 6.84
• TPSA: 92.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.88
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@H]1[C@@H](OCC#Cc2ccc(C#CCO[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 (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?

The InChIKey is JBBXAQOMVTYUIY-HGYBXZQSSA-N. The full InChI is InChI=1S/C42H54O10/c1-25-11-17-33-27(3)35(45-37-41(33)31(25)19-21-39(5,47-37)49-51-41)43-23-7-9-29-13-15-30(16-14-29)10-8-24-44-36-28(4)34-18-12-26(2)32-20-22-40(6)48-38(46-36)42(32,34)52-50-40/h13-16,25-28,31-38H,11-12,17-24H2,1-6H3/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-[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?

(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 has a molecular weight of 718.88 g/mol, XLogP of 6.84, 4 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-[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 is sourced from PubChem (CID 72946459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).