10-O,22-O,28-O-tris(prop-2-enyl) 4-O,16-O,34-O-tris(2,2,2-trichloroethyl) 6,12,18,24,30,36,44,53-octaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,45-tetradecazacyclotripentacontane-4,10,16,22,28,34-hexacarboxylate

C60H91Cl9N14O20 — CID 102017745

IUPAC10-O,22-O,28-O-tris(prop-2-enyl) 4-O,16-O,34-O-tris(2,2,2-trichloroethyl) 6,12,18,24,30,36,44,53-octaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,45-tetradecazacyclotripentacontane-4,10,16,22,28,34-hexacarboxylate
SMILESC=CCOC(=O)N1CCNC(=O)CN(C(=O)OCC(Cl)(Cl)Cl)CCNC(=O)CN(C(=O)OCC=C)CCNC(=O)CN(C(=O)OCC(Cl)(Cl)Cl)CCNC(=O)CCCCCCCNC(=O)CCCCCCNC(=O)CN(C(=O)OCC(Cl)(Cl)Cl)CCNC(=O)CN(C(=O)OCC=C)CCNC(=O)C1
InChIInChI=1S/C60H91Cl9N14O20/c1-4-32-98-52(92)78-27-21-73-47(87)36-79(53(93)99-33-5-2)29-23-75-51(91)40-83(57(97)103-43-60(67,68)69)31-25-77-49(89)38-80(54(94)100-34-6-3)28-22-74-50(90)39-81(55(95)101-41-58(61,62)63)26-20-72-45(85)17-12-8-7-10-14-18-70-44(84)16-13-9-11-15-19-71-46(86)35-82(30-24-76-48(88)37-78)56(96)102-42-59(64,65)66/h4-6H,1-3,7-43H2,(H,70,84)(H,71,86)(H,72,85)(H,73,87)(H,74,90)(H,75,91)(H,76,88)(H,77,89)
InChIKeyGLDLBWVPCYEOBX-UHFFFAOYSA-N
MW1647.54 g/mol
LogP4.52
Rot. Bonds9

About 10-O,22-O,28-O-tris(prop-2-enyl) 4-O,16-O,34-O-tris(2,2,2-trichloroethyl) 6,12,18,24,30,36,44,53-octaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,45-tetradecazacyclotripentacontane-4,10,16,22,28,34-hexacarboxylate

10-O,22-O,28-O-tris(prop-2-enyl) 4-O,16-O,34-O-tris(2,2,2-trichloroethyl) 6,12,18,24,30,36,44,53-octaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,45-tetradecazacyclotripentacontane-4,10,16,22,28,34-hexacarboxylate (PubChem CID 102017745) has the molecular formula C60H91Cl9N14O20 and a molecular weight of 1647.54 g/mol. Its IUPAC name is 10-O,22-O,28-O-tris(prop-2-enyl) 4-O,16-O,34-O-tris(2,2,2-trichloroethyl) 6,12,18,24,30,36,44,53-octaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,45-tetradecazacyclotripentacontane-4,10,16,22,28,34-hexacarboxylate.

Molecular Properties

Compound Name10-O,22-O,28-O-tris(prop-2-enyl) 4-O,16-O,34-O-tris(2,2,2-trichloroethyl) 6,12,18,24,30,36,44,53-octaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,45-tetradecazacyclotripentacontane-4,10,16,22,28,34-hexacarboxylate
PubChem CID102017745
Molecular FormulaC60H91Cl9N14O20
Molecular Weight1647.54 g/mol
Exact Mass1642.37
IUPAC Name10-O,22-O,28-O-tris(prop-2-enyl) 4-O,16-O,34-O-tris(2,2,2-trichloroethyl) 6,12,18,24,30,36,44,53-octaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,45-tetradecazacyclotripentacontane-4,10,16,22,28,34-hexacarboxylate
SMILESC=CCOC(=O)N1CCNC(=O)CN(C(=O)OCC(Cl)(Cl)Cl)CCNC(=O)CN(C(=O)OCC=C)CCNC(=O)CN(C(=O)OCC(Cl)(Cl)Cl)CCNC(=O)CCCCCCCNC(=O)CCCCCCNC(=O)CN(C(=O)OCC(Cl)(Cl)Cl)CCNC(=O)CN(C(=O)OCC=C)CCNC(=O)C1
InChIInChI=1S/C60H91Cl9N14O20/c1-4-32-98-52(92)78-27-21-73-47(87)36-79(53(93)99-33-5-2)29-23-75-51(91)40-83(57(97)103-43-60(67,68)69)31-25-77-49(89)38-80(54(94)100-34-6-3)28-22-74-50(90)39-81(55(95)101-41-58(61,62)63)26-20-72-45(85)17-12-8-7-10-14-18-70-44(84)16-13-9-11-15-19-71-46(86)35-82(30-24-76-48(88)37-78)56(96)102-42-59(64,65)66/h4-6H,1-3,7-43H2,(H,70,84)(H,71,86)(H,72,85)(H,73,87)(H,74,90)(H,75,91)(H,76,88)(H,77,89)
InChIKeyGLDLBWVPCYEOBX-UHFFFAOYSA-N
XLogP4.52
TPSA410.04 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001647.54
LogP ≤ 54.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 10-O,22-O,28-O-tris(prop-2-enyl) 4-O,16-O,34-O-tris(2,2,2-trichloroethyl) 6,12,18,24,30,36,44,53-octaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,45-tetradecazacyclotripentacontane-4,10,16,22,28,34-hexacarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-O,22-O,28-O-tris(prop-2-enyl) 4-O,16-O,34-O-tris(2,2,2-trichloroethyl) 6,12,18,24,30,36,44,53-octaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,45-tetradecazacyclotripentacontane-4,10,16,22,28,34-hexacarboxylate?
The IUPAC name of 10-O,22-O,28-O-tris(prop-2-enyl) 4-O,16-O,34-O-tris(2,2,2-trichloroethyl) 6,12,18,24,30,36,44,53-octaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,45-tetradecazacyclotripentacontane-4,10,16,22,28,34-hexacarboxylate (CID 102017745) is 10-O,22-O,28-O-tris(prop-2-enyl) 4-O,16-O,34-O-tris(2,2,2-trichloroethyl) 6,12,18,24,30,36,44,53-octaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,45-tetradecazacyclotripentacontane-4,10,16,22,28,34-hexacarboxylate.
What is the SMILES notation for 10-O,22-O,28-O-tris(prop-2-enyl) 4-O,16-O,34-O-tris(2,2,2-trichloroethyl) 6,12,18,24,30,36,44,53-octaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,45-tetradecazacyclotripentacontane-4,10,16,22,28,34-hexacarboxylate?
The canonical SMILES for 10-O,22-O,28-O-tris(prop-2-enyl) 4-O,16-O,34-O-tris(2,2,2-trichloroethyl) 6,12,18,24,30,36,44,53-octaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,45-tetradecazacyclotripentacontane-4,10,16,22,28,34-hexacarboxylate is C=CCOC(=O)N1CCNC(=O)CN(C(=O)OCC(Cl)(Cl)Cl)CCNC(=O)CN(C(=O)OCC=C)CCNC(=O)CN(C(=O)OCC(Cl)(Cl)Cl)CCNC(=O)CCCCCCCNC(=O)CCCCCCNC(=O)CN(C(=O)OCC(Cl)(Cl)Cl)CCNC(=O)CN(C(=O)OCC=C)CCNC(=O)C1.
What is the InChIKey of 10-O,22-O,28-O-tris(prop-2-enyl) 4-O,16-O,34-O-tris(2,2,2-trichloroethyl) 6,12,18,24,30,36,44,53-octaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,45-tetradecazacyclotripentacontane-4,10,16,22,28,34-hexacarboxylate?
The InChIKey is GLDLBWVPCYEOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H91Cl9N14O20/c1-4-32-98-52(92)78-27-21-73-47(87)36-79(53(93)99-33-5-2)29-23-75-51(91)40-83(57(97)103-43-60(67,68)69)31-25-77-49(89)38-80(54(94)100-34-6-3)28-22-74-50(90)39-81(55(95)101-41-58(61,62)63)26-20-72-45(85)17-12-8-7-10-14-18-70-44(84)16-13-9-11-15-19-71-46(86)35-82(30-24-76-48(88)37-78)56(96)102-42-59(64,65)66/h4-6H,1-3,7-43H2,(H,70,84)(H,71,86)(H,72,85)(H,73,87)(H,74,90)(H,75,91)(H,76,88)(H,77,89).
What are the key properties of 10-O,22-O,28-O-tris(prop-2-enyl) 4-O,16-O,34-O-tris(2,2,2-trichloroethyl) 6,12,18,24,30,36,44,53-octaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,45-tetradecazacyclotripentacontane-4,10,16,22,28,34-hexacarboxylate?
10-O,22-O,28-O-tris(prop-2-enyl) 4-O,16-O,34-O-tris(2,2,2-trichloroethyl) 6,12,18,24,30,36,44,53-octaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,45-tetradecazacyclotripentacontane-4,10,16,22,28,34-hexacarboxylate has a molecular weight of 1647.54 g/mol, XLogP of 4.52, 9 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O,22-O,28-O-tris(prop-2-enyl) 4-O,16-O,34-O-tris(2,2,2-trichloroethyl) 6,12,18,24,30,36,44,53-octaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,45-tetradecazacyclotripentacontane-4,10,16,22,28,34-hexacarboxylate is sourced from PubChem (CID 102017745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).