4,13,22-trimethoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene

C30H24O3 — CID 10694042

IUPAC4,13,22-trimethoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene
SMILESCOc1cccc2c1-c1c(c3c(c4c1Cc1cccc(OC)c1-4)Cc1cccc(OC)c1-3)C2
InChIInChI=1S/C30H24O3/c1-31-22-10-4-7-16-13-19-28(25(16)22)20-14-17-8-5-11-23(32-2)26(17)30(20)21-15-18-9-6-12-24(33-3)27(18)29(19)21/h4-12H,13-15H2,1-3H3
InChIKeyFKHNSOIWVAZQBE-UHFFFAOYSA-N
MW432.52 g/mol
LogP6.43
Rot. Bonds3

About 4,13,22-trimethoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene

4,13,22-trimethoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene (PubChem CID 10694042) has the molecular formula C30H24O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4,13,22-trimethoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene.

Molecular Properties

Compound Name4,13,22-trimethoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene
PubChem CID10694042
Molecular FormulaC30H24O3
Molecular Weight432.52 g/mol
Exact Mass432.17
IUPAC Name4,13,22-trimethoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene
SMILESCOc1cccc2c1-c1c(c3c(c4c1Cc1cccc(OC)c1-4)Cc1cccc(OC)c1-3)C2
InChIInChI=1S/C30H24O3/c1-31-22-10-4-7-16-13-19-28(25(16)22)20-14-17-8-5-11-23(32-2)26(17)30(20)21-15-18-9-6-12-24(33-3)27(18)29(19)21/h4-12H,13-15H2,1-3H3
InChIKeyFKHNSOIWVAZQBE-UHFFFAOYSA-N
XLogP6.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,13,22-trimethoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,13,22-trimethoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene?
The IUPAC name of 4,13,22-trimethoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene (CID 10694042) is 4,13,22-trimethoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene.
What is the SMILES notation for 4,13,22-trimethoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene?
The canonical SMILES for 4,13,22-trimethoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene is COc1cccc2c1-c1c(c3c(c4c1Cc1cccc(OC)c1-4)Cc1cccc(OC)c1-3)C2.
What is the InChIKey of 4,13,22-trimethoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene?
The InChIKey is FKHNSOIWVAZQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O3/c1-31-22-10-4-7-16-13-19-28(25(16)22)20-14-17-8-5-11-23(32-2)26(17)30(20)21-15-18-9-6-12-24(33-3)27(18)29(19)21/h4-12H,13-15H2,1-3H3.
What are the key properties of 4,13,22-trimethoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene?
4,13,22-trimethoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene has a molecular weight of 432.52 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13,22-trimethoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene is sourced from PubChem (CID 10694042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).