9,19,24,26,28,32-hexamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),5,8,10,13(31),15,18,20,23(27),24,28-dodecaene-4,14,30,34-tetrone

C41H40O10 — CID 102435653

IUPAC9,19,24,26,28,32-hexamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),5,8,10,13(31),15,18,20,23(27),24,28-dodecaene-4,14,30,34-tetrone
SMILESCOC1=C2CC3=CC(=O)C(=CC3=O)Cc3cc(OC)c(cc3OC)Cc3cc(OC)c(cc3OC)CC3=CC(=O)C(=CC3=O)CC(=C1)C(OC)C2
InChIInChI=1S/C41H40O10/c1-46-36-16-27-8-23-13-35(45)25(15-33(23)43)10-29-19-41(51-6)31(21-39(29)49-4)11-30-20-38(48-3)28(18-40(30)50-5)9-24-14-32(42)22(12-34(24)44)7-26(36)17-37(27)47-2/h12-16,18-21,37H,7-11,17H2,1-6H3
InChIKeyCMRCDLLJNBPIEB-UHFFFAOYSA-N
MW692.76 g/mol
LogP5.45
Rot. Bonds6

About 9,19,24,26,28,32-hexamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),5,8,10,13(31),15,18,20,23(27),24,28-dodecaene-4,14,30,34-tetrone

9,19,24,26,28,32-hexamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),5,8,10,13(31),15,18,20,23(27),24,28-dodecaene-4,14,30,34-tetrone (PubChem CID 102435653) has the molecular formula C41H40O10 and a molecular weight of 692.76 g/mol. Its IUPAC name is 9,19,24,26,28,32-hexamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),5,8,10,13(31),15,18,20,23(27),24,28-dodecaene-4,14,30,34-tetrone.

Molecular Properties

Compound Name9,19,24,26,28,32-hexamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),5,8,10,13(31),15,18,20,23(27),24,28-dodecaene-4,14,30,34-tetrone
PubChem CID102435653
Molecular FormulaC41H40O10
Molecular Weight692.76 g/mol
Exact Mass692.26
IUPAC Name9,19,24,26,28,32-hexamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),5,8,10,13(31),15,18,20,23(27),24,28-dodecaene-4,14,30,34-tetrone
SMILESCOC1=C2CC3=CC(=O)C(=CC3=O)Cc3cc(OC)c(cc3OC)Cc3cc(OC)c(cc3OC)CC3=CC(=O)C(=CC3=O)CC(=C1)C(OC)C2
InChIInChI=1S/C41H40O10/c1-46-36-16-27-8-23-13-35(45)25(15-33(23)43)10-29-19-41(51-6)31(21-39(29)49-4)11-30-20-38(48-3)28(18-40(30)50-5)9-24-14-32(42)22(12-34(24)44)7-26(36)17-37(27)47-2/h12-16,18-21,37H,7-11,17H2,1-6H3
InChIKeyCMRCDLLJNBPIEB-UHFFFAOYSA-N
XLogP5.45
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.76
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 9,19,24,26,28,32-hexamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),5,8,10,13(31),15,18,20,23(27),24,28-dodecaene-4,14,30,34-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,19,24,26,28,32-hexamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),5,8,10,13(31),15,18,20,23(27),24,28-dodecaene-4,14,30,34-tetrone?
The IUPAC name of 9,19,24,26,28,32-hexamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),5,8,10,13(31),15,18,20,23(27),24,28-dodecaene-4,14,30,34-tetrone (CID 102435653) is 9,19,24,26,28,32-hexamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),5,8,10,13(31),15,18,20,23(27),24,28-dodecaene-4,14,30,34-tetrone.
What is the SMILES notation for 9,19,24,26,28,32-hexamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),5,8,10,13(31),15,18,20,23(27),24,28-dodecaene-4,14,30,34-tetrone?
The canonical SMILES for 9,19,24,26,28,32-hexamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),5,8,10,13(31),15,18,20,23(27),24,28-dodecaene-4,14,30,34-tetrone is COC1=C2CC3=CC(=O)C(=CC3=O)Cc3cc(OC)c(cc3OC)Cc3cc(OC)c(cc3OC)CC3=CC(=O)C(=CC3=O)CC(=C1)C(OC)C2.
What is the InChIKey of 9,19,24,26,28,32-hexamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),5,8,10,13(31),15,18,20,23(27),24,28-dodecaene-4,14,30,34-tetrone?
The InChIKey is CMRCDLLJNBPIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40O10/c1-46-36-16-27-8-23-13-35(45)25(15-33(23)43)10-29-19-41(51-6)31(21-39(29)49-4)11-30-20-38(48-3)28(18-40(30)50-5)9-24-14-32(42)22(12-34(24)44)7-26(36)17-37(27)47-2/h12-16,18-21,37H,7-11,17H2,1-6H3.
What are the key properties of 9,19,24,26,28,32-hexamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),5,8,10,13(31),15,18,20,23(27),24,28-dodecaene-4,14,30,34-tetrone?
9,19,24,26,28,32-hexamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),5,8,10,13(31),15,18,20,23(27),24,28-dodecaene-4,14,30,34-tetrone has a molecular weight of 692.76 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9,19,24,26,28,32-hexamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),5,8,10,13(31),15,18,20,23(27),24,28-dodecaene-4,14,30,34-tetrone is sourced from PubChem (CID 102435653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).