6,17,23,34-tetramethoxypentacyclo[29.3.1.15,9.114,18.122,26]octatriaconta-1(34),5,7,9(38),14(37),15,17,22,24,26(36),31(35),32-dodecaene

C42H52O4 — CID 11802005

IUPAC6,17,23,34-tetramethoxypentacyclo[29.3.1.15,9.114,18.122,26]octatriaconta-1(34),5,7,9(38),14(37),15,17,22,24,26(36),31(35),32-dodecaene
SMILESCOc1ccc2cc1CCCc1cc(ccc1OC)CCCCc1ccc(OC)c(c1)CCCc1cc(ccc1OC)CCCC2
InChIInChI=1S/C42H52O4/c1-43-39-23-19-31-11-5-6-12-33-21-25-41(45-3)37(29-33)17-10-18-38-30-34(22-26-42(38)46-4)14-8-7-13-32-20-24-40(44-2)36(28-32)16-9-15-35(39)27-31/h19-30H,5-18H2,1-4H3
InChIKeyGEWAWMJZNCHYSL-UHFFFAOYSA-N
MW620.87 g/mol
LogP9.52
Rot. Bonds4

About 6,17,23,34-tetramethoxypentacyclo[29.3.1.15,9.114,18.122,26]octatriaconta-1(34),5,7,9(38),14(37),15,17,22,24,26(36),31(35),32-dodecaene

6,17,23,34-tetramethoxypentacyclo[29.3.1.15,9.114,18.122,26]octatriaconta-1(34),5,7,9(38),14(37),15,17,22,24,26(36),31(35),32-dodecaene (PubChem CID 11802005) has the molecular formula C42H52O4 and a molecular weight of 620.87 g/mol. Its IUPAC name is 6,17,23,34-tetramethoxypentacyclo[29.3.1.15,9.114,18.122,26]octatriaconta-1(34),5,7,9(38),14(37),15,17,22,24,26(36),31(35),32-dodecaene.

Molecular Properties

Compound Name6,17,23,34-tetramethoxypentacyclo[29.3.1.15,9.114,18.122,26]octatriaconta-1(34),5,7,9(38),14(37),15,17,22,24,26(36),31(35),32-dodecaene
PubChem CID11802005
Molecular FormulaC42H52O4
Molecular Weight620.87 g/mol
Exact Mass620.39
IUPAC Name6,17,23,34-tetramethoxypentacyclo[29.3.1.15,9.114,18.122,26]octatriaconta-1(34),5,7,9(38),14(37),15,17,22,24,26(36),31(35),32-dodecaene
SMILESCOc1ccc2cc1CCCc1cc(ccc1OC)CCCCc1ccc(OC)c(c1)CCCc1cc(ccc1OC)CCCC2
InChIInChI=1S/C42H52O4/c1-43-39-23-19-31-11-5-6-12-33-21-25-41(45-3)37(29-33)17-10-18-38-30-34(22-26-42(38)46-4)14-8-7-13-32-20-24-40(44-2)36(28-32)16-9-15-35(39)27-31/h19-30H,5-18H2,1-4H3
InChIKeyGEWAWMJZNCHYSL-UHFFFAOYSA-N
XLogP9.52
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.87
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,17,23,34-tetramethoxypentacyclo[29.3.1.15,9.114,18.122,26]octatriaconta-1(34),5,7,9(38),14(37),15,17,22,24,26(36),31(35),32-dodecaene with MolForge

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Related Compounds

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CID 11823446
15,17-dimethoxybicyclo[12.2.2]octadeca-1(16),14,17-triene
CID 15938960
2,5-dibromo-7,18-dimethoxytetracyclo[13.3.1.16,10.02,5]icosa-1(18),6,8,10(20),15(19),16-hexaene
CID 102373593
5,12-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
CID 15073818
tetracyclo[14.13.9.13,28.013,18]nonatriaconta-1,3(39),13(18),14,16,28-hexaene
CID 134982379
4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
CID 10781274
4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
CID 72945273
7,16-dimethoxytetracyclo[11.3.1.16,10.02,5]octadeca-1(16),6,8,10(18),13(17),14-hexaene
CID 15074240
methyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate
CID 13082513
dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate
CID 44725366
methyl bicyclo[8.2.2]tetradeca-1(12),10,13-triene-11-carboxylate
CID 14957120

Frequently Asked Questions

What is the IUPAC name of 6,17,23,34-tetramethoxypentacyclo[29.3.1.15,9.114,18.122,26]octatriaconta-1(34),5,7,9(38),14(37),15,17,22,24,26(36),31(35),32-dodecaene?
The IUPAC name of 6,17,23,34-tetramethoxypentacyclo[29.3.1.15,9.114,18.122,26]octatriaconta-1(34),5,7,9(38),14(37),15,17,22,24,26(36),31(35),32-dodecaene (CID 11802005) is 6,17,23,34-tetramethoxypentacyclo[29.3.1.15,9.114,18.122,26]octatriaconta-1(34),5,7,9(38),14(37),15,17,22,24,26(36),31(35),32-dodecaene.
What is the SMILES notation for 6,17,23,34-tetramethoxypentacyclo[29.3.1.15,9.114,18.122,26]octatriaconta-1(34),5,7,9(38),14(37),15,17,22,24,26(36),31(35),32-dodecaene?
The canonical SMILES for 6,17,23,34-tetramethoxypentacyclo[29.3.1.15,9.114,18.122,26]octatriaconta-1(34),5,7,9(38),14(37),15,17,22,24,26(36),31(35),32-dodecaene is COc1ccc2cc1CCCc1cc(ccc1OC)CCCCc1ccc(OC)c(c1)CCCc1cc(ccc1OC)CCCC2.
What is the InChIKey of 6,17,23,34-tetramethoxypentacyclo[29.3.1.15,9.114,18.122,26]octatriaconta-1(34),5,7,9(38),14(37),15,17,22,24,26(36),31(35),32-dodecaene?
The InChIKey is GEWAWMJZNCHYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52O4/c1-43-39-23-19-31-11-5-6-12-33-21-25-41(45-3)37(29-33)17-10-18-38-30-34(22-26-42(38)46-4)14-8-7-13-32-20-24-40(44-2)36(28-32)16-9-15-35(39)27-31/h19-30H,5-18H2,1-4H3.
What are the key properties of 6,17,23,34-tetramethoxypentacyclo[29.3.1.15,9.114,18.122,26]octatriaconta-1(34),5,7,9(38),14(37),15,17,22,24,26(36),31(35),32-dodecaene?
6,17,23,34-tetramethoxypentacyclo[29.3.1.15,9.114,18.122,26]octatriaconta-1(34),5,7,9(38),14(37),15,17,22,24,26(36),31(35),32-dodecaene has a molecular weight of 620.87 g/mol, XLogP of 9.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,17,23,34-tetramethoxypentacyclo[29.3.1.15,9.114,18.122,26]octatriaconta-1(34),5,7,9(38),14(37),15,17,22,24,26(36),31(35),32-dodecaene is sourced from PubChem (CID 11802005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).