butane-1,4-diol;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;9,10-dihydroanthracene;9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene

C61H76O14 — CID 91353851

IUPACbutane-1,4-diol;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;9,10-dihydroanthracene;9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene
SMILESOCCCCO.c1ccc2c(c1)Cc1ccccc1C2.c1ccc2c(c1)Cc1ccccc1OCCO2.c1ccc2c(c1)OCCOCCOCCOCCOc1ccccc1OCCOCCOCCOCCO2
InChIInChI=1S/C28H40O10.C15H14O2.C14H12.C4H10O2/c1-2-6-26-25(5-1)35-21-17-31-13-9-29-11-15-33-19-23-37-27-7-3-4-8-28(27)38-24-20-34-16-12-30-10-14-32-18-22-36-26;1-3-7-14-12(5-1)11-13-6-2-4-8-15(13)17-10-9-16-14;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;5-3-1-2-4-6/h1-8H,9-24H2;1-8H,9-11H2;1-8H,9-10H2;5-6H,1-4H2
InChIKeyWRZSIYLJAUQAES-UHFFFAOYSA-N
MW1033.26 g/mol
LogP9.00
Rot. Bonds3

About butane-1,4-diol;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;9,10-dihydroanthracene;9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene

butane-1,4-diol;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;9,10-dihydroanthracene;9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene (PubChem CID 91353851) has the molecular formula C61H76O14 and a molecular weight of 1033.26 g/mol. Its IUPAC name is butane-1,4-diol;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;9,10-dihydroanthracene;9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene.

Molecular Properties

Compound Namebutane-1,4-diol;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;9,10-dihydroanthracene;9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene
PubChem CID91353851
Molecular FormulaC61H76O14
Molecular Weight1033.26 g/mol
Exact Mass1032.52
IUPAC Namebutane-1,4-diol;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;9,10-dihydroanthracene;9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene
SMILESOCCCCO.c1ccc2c(c1)Cc1ccccc1C2.c1ccc2c(c1)Cc1ccccc1OCCO2.c1ccc2c(c1)OCCOCCOCCOCCOc1ccccc1OCCOCCOCCOCCO2
InChIInChI=1S/C28H40O10.C15H14O2.C14H12.C4H10O2/c1-2-6-26-25(5-1)35-21-17-31-13-9-29-11-15-33-19-23-37-27-7-3-4-8-28(27)38-24-20-34-16-12-30-10-14-32-18-22-36-26;1-3-7-14-12(5-1)11-13-6-2-4-8-15(13)17-10-9-16-14;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;5-3-1-2-4-6/h1-8H,9-24H2;1-8H,9-11H2;1-8H,9-10H2;5-6H,1-4H2
InChIKeyWRZSIYLJAUQAES-UHFFFAOYSA-N
XLogP9.00
TPSA151.22 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.26
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze butane-1,4-diol;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;9,10-dihydroanthracene;9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene with MolForge

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Related Compounds

9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene
CID 20671322
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381
13,13,14,14-tetradeuterio-9,12,15,18-tetraoxatricyclo[17.4.0.03,8]tricosa-1(23),3,5,7,19,21-hexaene
CID 10087254
3,6,9,16,19,22,36,39,42,45,48-undecaoxaoctacyclo[32.25.1.124,50.02,56.010,15.023,28.030,35.049,54]henhexaconta-1(59),2(56),10,12,14,23,25,27,30,32,34,49(54),50,52,57-pentadecaene
CID 132552412
3,6,9,16,19,22,36,39,42,45,48,51,54-tridecaoxaoctacyclo[32.31.1.124,56.02,62.010,15.023,28.030,35.055,60]heptahexaconta-1(65),2(62),10,12,14,23,25,27,30,32,34,55(60),56,58,63-pentadecaene
CID 132552414
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene
CID 13401373
2,5,8,11,14,18-hexaoxabicyclo[17.4.0]tricosa-1(23),19,21-triene
CID 22411101
molecular iodine;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 139040495

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;9,10-dihydroanthracene;9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene?
The IUPAC name of butane-1,4-diol;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;9,10-dihydroanthracene;9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene (CID 91353851) is butane-1,4-diol;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;9,10-dihydroanthracene;9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene.
What is the SMILES notation for butane-1,4-diol;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;9,10-dihydroanthracene;9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene?
The canonical SMILES for butane-1,4-diol;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;9,10-dihydroanthracene;9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene is OCCCCO.c1ccc2c(c1)Cc1ccccc1C2.c1ccc2c(c1)Cc1ccccc1OCCO2.c1ccc2c(c1)OCCOCCOCCOCCOc1ccccc1OCCOCCOCCOCCO2.
What is the InChIKey of butane-1,4-diol;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;9,10-dihydroanthracene;9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene?
The InChIKey is WRZSIYLJAUQAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O10.C15H14O2.C14H12.C4H10O2/c1-2-6-26-25(5-1)35-21-17-31-13-9-29-11-15-33-19-23-37-27-7-3-4-8-28(27)38-24-20-34-16-12-30-10-14-32-18-22-36-26;1-3-7-14-12(5-1)11-13-6-2-4-8-15(13)17-10-9-16-14;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;5-3-1-2-4-6/h1-8H,9-24H2;1-8H,9-11H2;1-8H,9-10H2;5-6H,1-4H2.
What are the key properties of butane-1,4-diol;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;9,10-dihydroanthracene;9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene?
butane-1,4-diol;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;9,10-dihydroanthracene;9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene has a molecular weight of 1033.26 g/mol, XLogP of 9.00, 3 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;9,10-dihydroanthracene;9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene is sourced from PubChem (CID 91353851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).