heptamethyl pentacyclo[7.5.0.02,4.03,8.05,14]tetradeca-6,10,12-triene-2,3,4,5,6,7,8-heptacarboxylate

C28H28O14 — CID 102101777

IUPACheptamethyl pentacyclo[7.5.0.02,4.03,8.05,14]tetradeca-6,10,12-triene-2,3,4,5,6,7,8-heptacarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(=O)OC)C3C=CC=CC4C3C3(C(=O)OC)C(C(=O)OC)(C14C(=O)OC)C23C(=O)OC
InChIInChI=1S/C28H28O14/c1-36-17(29)15-16(18(30)37-2)25(20(32)39-4)13-11-9-8-10-12-14(13)26(21(33)40-5)27(22(34)41-6,24(12,15)19(31)38-3)28(25,26)23(35)42-7/h8-14H,1-7H3
InChIKeyAELQWBZEYICRML-UHFFFAOYSA-N
MW588.52 g/mol
LogP-0.55
Rot. Bonds7

About heptamethyl pentacyclo[7.5.0.02,4.03,8.05,14]tetradeca-6,10,12-triene-2,3,4,5,6,7,8-heptacarboxylate

heptamethyl pentacyclo[7.5.0.02,4.03,8.05,14]tetradeca-6,10,12-triene-2,3,4,5,6,7,8-heptacarboxylate (PubChem CID 102101777) has the molecular formula C28H28O14 and a molecular weight of 588.52 g/mol. Its IUPAC name is heptamethyl pentacyclo[7.5.0.02,4.03,8.05,14]tetradeca-6,10,12-triene-2,3,4,5,6,7,8-heptacarboxylate.

Molecular Properties

Compound Nameheptamethyl pentacyclo[7.5.0.02,4.03,8.05,14]tetradeca-6,10,12-triene-2,3,4,5,6,7,8-heptacarboxylate
PubChem CID102101777
Molecular FormulaC28H28O14
Molecular Weight588.52 g/mol
Exact Mass588.15
IUPAC Nameheptamethyl pentacyclo[7.5.0.02,4.03,8.05,14]tetradeca-6,10,12-triene-2,3,4,5,6,7,8-heptacarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(=O)OC)C3C=CC=CC4C3C3(C(=O)OC)C(C(=O)OC)(C14C(=O)OC)C23C(=O)OC
InChIInChI=1S/C28H28O14/c1-36-17(29)15-16(18(30)37-2)25(20(32)39-4)13-11-9-8-10-12-14(13)26(21(33)40-5)27(22(34)41-6,24(12,15)19(31)38-3)28(25,26)23(35)42-7/h8-14H,1-7H3
InChIKeyAELQWBZEYICRML-UHFFFAOYSA-N
XLogP-0.55
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.52
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze heptamethyl pentacyclo[7.5.0.02,4.03,8.05,14]tetradeca-6,10,12-triene-2,3,4,5,6,7,8-heptacarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of heptamethyl pentacyclo[7.5.0.02,4.03,8.05,14]tetradeca-6,10,12-triene-2,3,4,5,6,7,8-heptacarboxylate?
The IUPAC name of heptamethyl pentacyclo[7.5.0.02,4.03,8.05,14]tetradeca-6,10,12-triene-2,3,4,5,6,7,8-heptacarboxylate (CID 102101777) is heptamethyl pentacyclo[7.5.0.02,4.03,8.05,14]tetradeca-6,10,12-triene-2,3,4,5,6,7,8-heptacarboxylate.
What is the SMILES notation for heptamethyl pentacyclo[7.5.0.02,4.03,8.05,14]tetradeca-6,10,12-triene-2,3,4,5,6,7,8-heptacarboxylate?
The canonical SMILES for heptamethyl pentacyclo[7.5.0.02,4.03,8.05,14]tetradeca-6,10,12-triene-2,3,4,5,6,7,8-heptacarboxylate is COC(=O)C1=C(C(=O)OC)C2(C(=O)OC)C3C=CC=CC4C3C3(C(=O)OC)C(C(=O)OC)(C14C(=O)OC)C23C(=O)OC.
What is the InChIKey of heptamethyl pentacyclo[7.5.0.02,4.03,8.05,14]tetradeca-6,10,12-triene-2,3,4,5,6,7,8-heptacarboxylate?
The InChIKey is AELQWBZEYICRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O14/c1-36-17(29)15-16(18(30)37-2)25(20(32)39-4)13-11-9-8-10-12-14(13)26(21(33)40-5)27(22(34)41-6,24(12,15)19(31)38-3)28(25,26)23(35)42-7/h8-14H,1-7H3.
What are the key properties of heptamethyl pentacyclo[7.5.0.02,4.03,8.05,14]tetradeca-6,10,12-triene-2,3,4,5,6,7,8-heptacarboxylate?
heptamethyl pentacyclo[7.5.0.02,4.03,8.05,14]tetradeca-6,10,12-triene-2,3,4,5,6,7,8-heptacarboxylate has a molecular weight of 588.52 g/mol, XLogP of -0.55, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for heptamethyl pentacyclo[7.5.0.02,4.03,8.05,14]tetradeca-6,10,12-triene-2,3,4,5,6,7,8-heptacarboxylate is sourced from PubChem (CID 102101777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).