1-O-[2-(dimethylamino)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxymethyl]-3-[4-oxo-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]oxy]butanoyl]oxypropyl] 4-O-[(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] butanedioate

C64H95NO24 — CID 167576039

IUPAC1-O-[2-(dimethylamino)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxymethyl]-3-[4-oxo-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]oxy]butanoyl]oxypropyl] 4-O-[(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] butanedioate
SMILESC[C@H]1[C@H](OC(=O)CCC(=O)OCC(COC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)(COC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@](C)([C@H]2C)[C@@]35OO4)N(C)C)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C64H95NO24/c1-34-13-15-43-37(4)51(78-54-62(43)40(34)24-28-58(8,81-54)84-87-62)75-48(69)20-17-45(66)72-31-61(65(11)12,32-73-46(67)18-21-49(70)76-52-38(5)44-16-14-35(2)41-25-29-59(9)82-55(79-52)63(41,44)88-85-59)33-74-47(68)19-22-50(71)77-53-39(6)57(7)27-23-36(3)42-26-30-60(10)83-56(80-53)64(42,57)89-86-60/h34-44,51-56H,13-33H2,1-12H3/t34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+,62-,63-,64+/m1/s1
InChIKeyOBLKPUGUJJGESZ-BNIHZSGQSA-N
MW1262.45 g/mol
LogP7.90
Rot. Bonds19

About 1-O-[2-(dimethylamino)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxymethyl]-3-[4-oxo-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]oxy]butanoyl]oxypropyl] 4-O-[(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] butanedioate

1-O-[2-(dimethylamino)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxymethyl]-3-[4-oxo-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]oxy]butanoyl]oxypropyl] 4-O-[(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] butanedioate (PubChem CID 167576039) has the molecular formula C64H95NO24 and a molecular weight of 1262.45 g/mol. Its IUPAC name is 1-O-[2-(dimethylamino)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxymethyl]-3-[4-oxo-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]oxy]butanoyl]oxypropyl] 4-O-[(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] butanedioate.

Molecular Properties

Compound Name1-O-[2-(dimethylamino)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxymethyl]-3-[4-oxo-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]oxy]butanoyl]oxypropyl] 4-O-[(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] butanedioate
PubChem CID167576039
Molecular FormulaC64H95NO24
Molecular Weight1262.45 g/mol
Exact Mass1261.62
IUPAC Name1-O-[2-(dimethylamino)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxymethyl]-3-[4-oxo-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]oxy]butanoyl]oxypropyl] 4-O-[(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] butanedioate
SMILESC[C@H]1[C@H](OC(=O)CCC(=O)OCC(COC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)(COC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@](C)([C@H]2C)[C@@]35OO4)N(C)C)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C64H95NO24/c1-34-13-15-43-37(4)51(78-54-62(43)40(34)24-28-58(8,81-54)84-87-62)75-48(69)20-17-45(66)72-31-61(65(11)12,32-73-46(67)18-21-49(70)76-52-38(5)44-16-14-35(2)41-25-29-59(9)82-55(79-52)63(41,44)88-85-59)33-74-47(68)19-22-50(71)77-53-39(6)57(7)27-23-36(3)42-26-30-60(10)83-56(80-53)64(42,57)89-86-60/h34-44,51-56H,13-33H2,1-12H3/t34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+,62-,63-,64+/m1/s1
InChIKeyOBLKPUGUJJGESZ-BNIHZSGQSA-N
XLogP7.90
TPSA271.80 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001262.45
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-O-[2-(dimethylamino)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxymethyl]-3-[4-oxo-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]oxy]butanoyl]oxypropyl] 4-O-[(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] butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(dimethylamino)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxymethyl]-3-[4-oxo-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]oxy]butanoyl]oxypropyl] 4-O-[(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] butanedioate?
The IUPAC name of 1-O-[2-(dimethylamino)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxymethyl]-3-[4-oxo-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]oxy]butanoyl]oxypropyl] 4-O-[(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] butanedioate (CID 167576039) is 1-O-[2-(dimethylamino)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxymethyl]-3-[4-oxo-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]oxy]butanoyl]oxypropyl] 4-O-[(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] butanedioate.
What is the SMILES notation for 1-O-[2-(dimethylamino)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxymethyl]-3-[4-oxo-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]oxy]butanoyl]oxypropyl] 4-O-[(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] butanedioate?
The canonical SMILES for 1-O-[2-(dimethylamino)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxymethyl]-3-[4-oxo-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]oxy]butanoyl]oxypropyl] 4-O-[(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] butanedioate is C[C@H]1[C@H](OC(=O)CCC(=O)OCC(COC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)(COC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@](C)([C@H]2C)[C@@]35OO4)N(C)C)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 1-O-[2-(dimethylamino)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxymethyl]-3-[4-oxo-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]oxy]butanoyl]oxypropyl] 4-O-[(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] butanedioate?
The InChIKey is OBLKPUGUJJGESZ-BNIHZSGQSA-N. The full InChI is InChI=1S/C64H95NO24/c1-34-13-15-43-37(4)51(78-54-62(43)40(34)24-28-58(8,81-54)84-87-62)75-48(69)20-17-45(66)72-31-61(65(11)12,32-73-46(67)18-21-49(70)76-52-38(5)44-16-14-35(2)41-25-29-59(9)82-55(79-52)63(41,44)88-85-59)33-74-47(68)19-22-50(71)77-53-39(6)57(7)27-23-36(3)42-26-30-60(10)83-56(80-53)64(42,57)89-86-60/h34-44,51-56H,13-33H2,1-12H3/t34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+,62-,63-,64+/m1/s1.
What are the key properties of 1-O-[2-(dimethylamino)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxymethyl]-3-[4-oxo-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]oxy]butanoyl]oxypropyl] 4-O-[(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] butanedioate?
1-O-[2-(dimethylamino)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxymethyl]-3-[4-oxo-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]oxy]butanoyl]oxypropyl] 4-O-[(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] butanedioate has a molecular weight of 1262.45 g/mol, XLogP of 7.90, 19 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(dimethylamino)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxymethyl]-3-[4-oxo-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]oxy]butanoyl]oxypropyl] 4-O-[(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] butanedioate is sourced from PubChem (CID 167576039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).