8,11,17,20,31,34-hexamethoxydecacyclo[12.12.8.24,7.28,11.217,20.221,24.227,30.231,34.13,25.112,16]octatetraconta-1(26),2,4,6,9,12,14,16(44),18,21(41),22,24(40),25(39),27(38),28,30(37),32,35,42,45,47-henicosaene

C54H48O6 — CID 146168566

IUPAC8,11,17,20,31,34-hexamethoxydecacyclo[12.12.8.24,7.28,11.217,20.221,24.227,30.231,34.13,25.112,16]octatetraconta-1(26),2,4,6,9,12,14,16(44),18,21(41),22,24(40),25(39),27(38),28,30(37),32,35,42,45,47-henicosaene
SMILESCOC12C=CC(OC)(C=C1)c1cc3cc(c1)C1(OC)C=CC(OC)(C=C1)c1ccc(cc1)-c1cc(cc(c1)-c1ccc(cc1)C1(OC)C=CC3(OC)C=C1)-c1ccc2cc1
InChIInChI=1S/C54H48O6/c1-55-49-19-25-52(58-4,26-20-49)46-34-47-36-48(35-46)54(60-6)29-23-51(57-3,24-30-54)45-17-11-39(12-18-45)42-32-40(37-7-13-43(49)14-8-37)31-41(33-42)38-9-15-44(16-10-38)50(56-2)21-27-53(47,59-5)28-22-50/h7-36H,1-6H3
InChIKeyZGBSUURLAULHNN-UHFFFAOYSA-N
MW792.97 g/mol
LogP10.84
Rot. Bonds6

About 8,11,17,20,31,34-hexamethoxydecacyclo[12.12.8.24,7.28,11.217,20.221,24.227,30.231,34.13,25.112,16]octatetraconta-1(26),2,4,6,9,12,14,16(44),18,21(41),22,24(40),25(39),27(38),28,30(37),32,35,42,45,47-henicosaene

8,11,17,20,31,34-hexamethoxydecacyclo[12.12.8.24,7.28,11.217,20.221,24.227,30.231,34.13,25.112,16]octatetraconta-1(26),2,4,6,9,12,14,16(44),18,21(41),22,24(40),25(39),27(38),28,30(37),32,35,42,45,47-henicosaene (PubChem CID 146168566) has the molecular formula C54H48O6 and a molecular weight of 792.97 g/mol. Its IUPAC name is 8,11,17,20,31,34-hexamethoxydecacyclo[12.12.8.24,7.28,11.217,20.221,24.227,30.231,34.13,25.112,16]octatetraconta-1(26),2,4,6,9,12,14,16(44),18,21(41),22,24(40),25(39),27(38),28,30(37),32,35,42,45,47-henicosaene.

Molecular Properties

Compound Name8,11,17,20,31,34-hexamethoxydecacyclo[12.12.8.24,7.28,11.217,20.221,24.227,30.231,34.13,25.112,16]octatetraconta-1(26),2,4,6,9,12,14,16(44),18,21(41),22,24(40),25(39),27(38),28,30(37),32,35,42,45,47-henicosaene
PubChem CID146168566
Molecular FormulaC54H48O6
Molecular Weight792.97 g/mol
Exact Mass792.35
IUPAC Name8,11,17,20,31,34-hexamethoxydecacyclo[12.12.8.24,7.28,11.217,20.221,24.227,30.231,34.13,25.112,16]octatetraconta-1(26),2,4,6,9,12,14,16(44),18,21(41),22,24(40),25(39),27(38),28,30(37),32,35,42,45,47-henicosaene
SMILESCOC12C=CC(OC)(C=C1)c1cc3cc(c1)C1(OC)C=CC(OC)(C=C1)c1ccc(cc1)-c1cc(cc(c1)-c1ccc(cc1)C1(OC)C=CC3(OC)C=C1)-c1ccc2cc1
InChIInChI=1S/C54H48O6/c1-55-49-19-25-52(58-4,26-20-49)46-34-47-36-48(35-46)54(60-6)29-23-51(57-3,24-30-54)45-17-11-39(12-18-45)42-32-40(37-7-13-43(49)14-8-37)31-41(33-42)38-9-15-44(16-10-38)50(56-2)21-27-53(47,59-5)28-22-50/h7-36H,1-6H3
InChIKeyZGBSUURLAULHNN-UHFFFAOYSA-N
XLogP10.84
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.97
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8,11,17,20,31,34-hexamethoxydecacyclo[12.12.8.24,7.28,11.217,20.221,24.227,30.231,34.13,25.112,16]octatetraconta-1(26),2,4,6,9,12,14,16(44),18,21(41),22,24(40),25(39),27(38),28,30(37),32,35,42,45,47-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,11,17,20,31,34-hexamethoxydecacyclo[12.12.8.24,7.28,11.217,20.221,24.227,30.231,34.13,25.112,16]octatetraconta-1(26),2,4,6,9,12,14,16(44),18,21(41),22,24(40),25(39),27(38),28,30(37),32,35,42,45,47-henicosaene?
The IUPAC name of 8,11,17,20,31,34-hexamethoxydecacyclo[12.12.8.24,7.28,11.217,20.221,24.227,30.231,34.13,25.112,16]octatetraconta-1(26),2,4,6,9,12,14,16(44),18,21(41),22,24(40),25(39),27(38),28,30(37),32,35,42,45,47-henicosaene (CID 146168566) is 8,11,17,20,31,34-hexamethoxydecacyclo[12.12.8.24,7.28,11.217,20.221,24.227,30.231,34.13,25.112,16]octatetraconta-1(26),2,4,6,9,12,14,16(44),18,21(41),22,24(40),25(39),27(38),28,30(37),32,35,42,45,47-henicosaene.
What is the SMILES notation for 8,11,17,20,31,34-hexamethoxydecacyclo[12.12.8.24,7.28,11.217,20.221,24.227,30.231,34.13,25.112,16]octatetraconta-1(26),2,4,6,9,12,14,16(44),18,21(41),22,24(40),25(39),27(38),28,30(37),32,35,42,45,47-henicosaene?
The canonical SMILES for 8,11,17,20,31,34-hexamethoxydecacyclo[12.12.8.24,7.28,11.217,20.221,24.227,30.231,34.13,25.112,16]octatetraconta-1(26),2,4,6,9,12,14,16(44),18,21(41),22,24(40),25(39),27(38),28,30(37),32,35,42,45,47-henicosaene is COC12C=CC(OC)(C=C1)c1cc3cc(c1)C1(OC)C=CC(OC)(C=C1)c1ccc(cc1)-c1cc(cc(c1)-c1ccc(cc1)C1(OC)C=CC3(OC)C=C1)-c1ccc2cc1.
What is the InChIKey of 8,11,17,20,31,34-hexamethoxydecacyclo[12.12.8.24,7.28,11.217,20.221,24.227,30.231,34.13,25.112,16]octatetraconta-1(26),2,4,6,9,12,14,16(44),18,21(41),22,24(40),25(39),27(38),28,30(37),32,35,42,45,47-henicosaene?
The InChIKey is ZGBSUURLAULHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48O6/c1-55-49-19-25-52(58-4,26-20-49)46-34-47-36-48(35-46)54(60-6)29-23-51(57-3,24-30-54)45-17-11-39(12-18-45)42-32-40(37-7-13-43(49)14-8-37)31-41(33-42)38-9-15-44(16-10-38)50(56-2)21-27-53(47,59-5)28-22-50/h7-36H,1-6H3.
What are the key properties of 8,11,17,20,31,34-hexamethoxydecacyclo[12.12.8.24,7.28,11.217,20.221,24.227,30.231,34.13,25.112,16]octatetraconta-1(26),2,4,6,9,12,14,16(44),18,21(41),22,24(40),25(39),27(38),28,30(37),32,35,42,45,47-henicosaene?
8,11,17,20,31,34-hexamethoxydecacyclo[12.12.8.24,7.28,11.217,20.221,24.227,30.231,34.13,25.112,16]octatetraconta-1(26),2,4,6,9,12,14,16(44),18,21(41),22,24(40),25(39),27(38),28,30(37),32,35,42,45,47-henicosaene has a molecular weight of 792.97 g/mol, XLogP of 10.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11,17,20,31,34-hexamethoxydecacyclo[12.12.8.24,7.28,11.217,20.221,24.227,30.231,34.13,25.112,16]octatetraconta-1(26),2,4,6,9,12,14,16(44),18,21(41),22,24(40),25(39),27(38),28,30(37),32,35,42,45,47-henicosaene is sourced from PubChem (CID 146168566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).