4,9,10,15,20,21-hexamethoxyhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1,4,6,8,10,13,15,17,19,21,23,25-dodecaene-3,12-dione

C32H26O8 — CID 139767347

IUPAC4,9,10,15,20,21-hexamethoxyhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1,4,6,8,10,13,15,17,19,21,23,25-dodecaene-3,12-dione
SMILESCOC1=CC=c2c(c3cc4cc5cc(OC)c(OC)cc5cc4c(OC)c3c3c2=C(OC)C(OC)=CC3=O)C1=O
InChIInChI=1S/C32H26O8/c1-35-22-8-7-18-26(30(22)34)20-11-17-9-15-12-23(36-2)24(37-3)13-16(15)10-19(17)31(39-5)28(20)29-21(33)14-25(38-4)32(40-6)27(18)29/h7-14H,1-6H3
InChIKeySFNPCEYVROKLFU-UHFFFAOYSA-N
MW538.55 g/mol
LogP4.16
Rot. Bonds6

About 4,9,10,15,20,21-hexamethoxyhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1,4,6,8,10,13,15,17,19,21,23,25-dodecaene-3,12-dione

4,9,10,15,20,21-hexamethoxyhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1,4,6,8,10,13,15,17,19,21,23,25-dodecaene-3,12-dione (PubChem CID 139767347) has the molecular formula C32H26O8 and a molecular weight of 538.55 g/mol. Its IUPAC name is 4,9,10,15,20,21-hexamethoxyhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1,4,6,8,10,13,15,17,19,21,23,25-dodecaene-3,12-dione.

Molecular Properties

Compound Name4,9,10,15,20,21-hexamethoxyhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1,4,6,8,10,13,15,17,19,21,23,25-dodecaene-3,12-dione
PubChem CID139767347
Molecular FormulaC32H26O8
Molecular Weight538.55 g/mol
Exact Mass538.16
IUPAC Name4,9,10,15,20,21-hexamethoxyhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1,4,6,8,10,13,15,17,19,21,23,25-dodecaene-3,12-dione
SMILESCOC1=CC=c2c(c3cc4cc5cc(OC)c(OC)cc5cc4c(OC)c3c3c2=C(OC)C(OC)=CC3=O)C1=O
InChIInChI=1S/C32H26O8/c1-35-22-8-7-18-26(30(22)34)20-11-17-9-15-12-23(36-2)24(37-3)13-16(15)10-19(17)31(39-5)28(20)29-21(33)14-25(38-4)32(40-6)27(18)29/h7-14H,1-6H3
InChIKeySFNPCEYVROKLFU-UHFFFAOYSA-N
XLogP4.16
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4,9,10,15,20,21-hexamethoxyhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1,4,6,8,10,13,15,17,19,21,23,25-dodecaene-3,12-dione 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 4,9,10,15,20,21-hexamethoxyhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1,4,6,8,10,13,15,17,19,21,23,25-dodecaene-3,12-dione?
The IUPAC name of 4,9,10,15,20,21-hexamethoxyhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1,4,6,8,10,13,15,17,19,21,23,25-dodecaene-3,12-dione (CID 139767347) is 4,9,10,15,20,21-hexamethoxyhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1,4,6,8,10,13,15,17,19,21,23,25-dodecaene-3,12-dione.
What is the SMILES notation for 4,9,10,15,20,21-hexamethoxyhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1,4,6,8,10,13,15,17,19,21,23,25-dodecaene-3,12-dione?
The canonical SMILES for 4,9,10,15,20,21-hexamethoxyhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1,4,6,8,10,13,15,17,19,21,23,25-dodecaene-3,12-dione is COC1=CC=c2c(c3cc4cc5cc(OC)c(OC)cc5cc4c(OC)c3c3c2=C(OC)C(OC)=CC3=O)C1=O.
What is the InChIKey of 4,9,10,15,20,21-hexamethoxyhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1,4,6,8,10,13,15,17,19,21,23,25-dodecaene-3,12-dione?
The InChIKey is SFNPCEYVROKLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O8/c1-35-22-8-7-18-26(30(22)34)20-11-17-9-15-12-23(36-2)24(37-3)13-16(15)10-19(17)31(39-5)28(20)29-21(33)14-25(38-4)32(40-6)27(18)29/h7-14H,1-6H3.
What are the key properties of 4,9,10,15,20,21-hexamethoxyhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1,4,6,8,10,13,15,17,19,21,23,25-dodecaene-3,12-dione?
4,9,10,15,20,21-hexamethoxyhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1,4,6,8,10,13,15,17,19,21,23,25-dodecaene-3,12-dione has a molecular weight of 538.55 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,10,15,20,21-hexamethoxyhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1,4,6,8,10,13,15,17,19,21,23,25-dodecaene-3,12-dione is sourced from PubChem (CID 139767347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).