5,5,11,11,17,17,23,23,25,25,26,26,27,27,28,28-hexadecamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,6,9,12,15,18,21-octaene

C44H64O16 — CID 101143097

IUPAC5,5,11,11,17,17,23,23,25,25,26,26,27,27,28,28-hexadecamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,6,9,12,15,18,21-octaene
SMILESCOC1(OC)C=C2CC3=CC(OC)(OC)C=C(CC4=CC(OC)(OC)C=C(CC5=CC(OC)(OC)C=C(CC(=C1)C2(OC)OC)C5(OC)OC)C4(OC)OC)C3(OC)OC
InChIInChI=1S/C44H64O16/c1-45-37(46-2)21-29-17-31-23-38(47-3,48-4)25-33(42(31,55-11)56-12)19-35-27-40(51-7,52-8)28-36(44(35,59-15)60-16)20-34-26-39(49-5,50-6)24-32(43(34,57-13)58-14)18-30(22-37)41(29,53-9)54-10/h21-28H,17-20H2,1-16H3
InChIKeyRYRVMUJLCXOITI-UHFFFAOYSA-N
MW848.98 g/mol
LogP4.94
Rot. Bonds16

About 5,5,11,11,17,17,23,23,25,25,26,26,27,27,28,28-hexadecamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,6,9,12,15,18,21-octaene

5,5,11,11,17,17,23,23,25,25,26,26,27,27,28,28-hexadecamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,6,9,12,15,18,21-octaene (PubChem CID 101143097) has the molecular formula C44H64O16 and a molecular weight of 848.98 g/mol. Its IUPAC name is 5,5,11,11,17,17,23,23,25,25,26,26,27,27,28,28-hexadecamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,6,9,12,15,18,21-octaene.

Molecular Properties

Compound Name5,5,11,11,17,17,23,23,25,25,26,26,27,27,28,28-hexadecamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,6,9,12,15,18,21-octaene
PubChem CID101143097
Molecular FormulaC44H64O16
Molecular Weight848.98 g/mol
Exact Mass848.42
IUPAC Name5,5,11,11,17,17,23,23,25,25,26,26,27,27,28,28-hexadecamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,6,9,12,15,18,21-octaene
SMILESCOC1(OC)C=C2CC3=CC(OC)(OC)C=C(CC4=CC(OC)(OC)C=C(CC5=CC(OC)(OC)C=C(CC(=C1)C2(OC)OC)C5(OC)OC)C4(OC)OC)C3(OC)OC
InChIInChI=1S/C44H64O16/c1-45-37(46-2)21-29-17-31-23-38(47-3,48-4)25-33(42(31,55-11)56-12)19-35-27-40(51-7,52-8)28-36(44(35,59-15)60-16)20-34-26-39(49-5,50-6)24-32(43(34,57-13)58-14)18-30(22-37)41(29,53-9)54-10/h21-28H,17-20H2,1-16H3
InChIKeyRYRVMUJLCXOITI-UHFFFAOYSA-N
XLogP4.94
TPSA147.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.98
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5,5,11,11,17,17,23,23,25,25,26,26,27,27,28,28-hexadecamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,6,9,12,15,18,21-octaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,5,11,11,17,17,23,23,25,25,26,26,27,27,28,28-hexadecamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,6,9,12,15,18,21-octaene?
The IUPAC name of 5,5,11,11,17,17,23,23,25,25,26,26,27,27,28,28-hexadecamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,6,9,12,15,18,21-octaene (CID 101143097) is 5,5,11,11,17,17,23,23,25,25,26,26,27,27,28,28-hexadecamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,6,9,12,15,18,21-octaene.
What is the SMILES notation for 5,5,11,11,17,17,23,23,25,25,26,26,27,27,28,28-hexadecamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,6,9,12,15,18,21-octaene?
The canonical SMILES for 5,5,11,11,17,17,23,23,25,25,26,26,27,27,28,28-hexadecamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,6,9,12,15,18,21-octaene is COC1(OC)C=C2CC3=CC(OC)(OC)C=C(CC4=CC(OC)(OC)C=C(CC5=CC(OC)(OC)C=C(CC(=C1)C2(OC)OC)C5(OC)OC)C4(OC)OC)C3(OC)OC.
What is the InChIKey of 5,5,11,11,17,17,23,23,25,25,26,26,27,27,28,28-hexadecamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,6,9,12,15,18,21-octaene?
The InChIKey is RYRVMUJLCXOITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64O16/c1-45-37(46-2)21-29-17-31-23-38(47-3,48-4)25-33(42(31,55-11)56-12)19-35-27-40(51-7,52-8)28-36(44(35,59-15)60-16)20-34-26-39(49-5,50-6)24-32(43(34,57-13)58-14)18-30(22-37)41(29,53-9)54-10/h21-28H,17-20H2,1-16H3.
What are the key properties of 5,5,11,11,17,17,23,23,25,25,26,26,27,27,28,28-hexadecamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,6,9,12,15,18,21-octaene?
5,5,11,11,17,17,23,23,25,25,26,26,27,27,28,28-hexadecamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,6,9,12,15,18,21-octaene has a molecular weight of 848.98 g/mol, XLogP of 4.94, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,11,11,17,17,23,23,25,25,26,26,27,27,28,28-hexadecamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,6,9,12,15,18,21-octaene is sourced from PubChem (CID 101143097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).