7,8,16,17,25,26,34,35-octamethyl-3,12,21,30-tetramethylidenepentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(32),5(10),7,14(19),16,23(28),25,34-octaene-6,9,15,18,24,27,33,36-octone

C48H48O8 — CID 101066716

IUPAC7,8,16,17,25,26,34,35-octamethyl-3,12,21,30-tetramethylidenepentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(32),5(10),7,14(19),16,23(28),25,34-octaene-6,9,15,18,24,27,33,36-octone
SMILESC=C1CC2=C(CC(=C)CC3=C(CC(=C)CC4=C(CC(=C)CC5=C(C1)C(=O)C(C)=C(C)C5=O)C(=O)C(C)=C(C)C4=O)C(=O)C(C)=C(C)C3=O)C(=O)C(C)=C(C)C2=O
InChIInChI=1S/C48H48O8/c1-21-13-33-35(43(51)27(7)25(5)41(33)49)15-22(2)17-37-39(47(55)31(11)29(9)45(37)53)19-24(4)20-40-38(46(54)30(10)32(12)48(40)56)18-23(3)16-36-34(14-21)42(50)26(6)28(8)44(36)52/h1-4,13-20H2,5-12H3
InChIKeyAXYLNJZYKSLJGK-UHFFFAOYSA-N
MW752.90 g/mol
LogP8.48
Rot. Bonds

About 7,8,16,17,25,26,34,35-octamethyl-3,12,21,30-tetramethylidenepentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(32),5(10),7,14(19),16,23(28),25,34-octaene-6,9,15,18,24,27,33,36-octone

7,8,16,17,25,26,34,35-octamethyl-3,12,21,30-tetramethylidenepentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(32),5(10),7,14(19),16,23(28),25,34-octaene-6,9,15,18,24,27,33,36-octone (PubChem CID 101066716) has the molecular formula C48H48O8 and a molecular weight of 752.90 g/mol. Its IUPAC name is 7,8,16,17,25,26,34,35-octamethyl-3,12,21,30-tetramethylidenepentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(32),5(10),7,14(19),16,23(28),25,34-octaene-6,9,15,18,24,27,33,36-octone.

Molecular Properties

Compound Name7,8,16,17,25,26,34,35-octamethyl-3,12,21,30-tetramethylidenepentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(32),5(10),7,14(19),16,23(28),25,34-octaene-6,9,15,18,24,27,33,36-octone
PubChem CID101066716
Molecular FormulaC48H48O8
Molecular Weight752.90 g/mol
Exact Mass752.33
IUPAC Name7,8,16,17,25,26,34,35-octamethyl-3,12,21,30-tetramethylidenepentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(32),5(10),7,14(19),16,23(28),25,34-octaene-6,9,15,18,24,27,33,36-octone
SMILESC=C1CC2=C(CC(=C)CC3=C(CC(=C)CC4=C(CC(=C)CC5=C(C1)C(=O)C(C)=C(C)C5=O)C(=O)C(C)=C(C)C4=O)C(=O)C(C)=C(C)C3=O)C(=O)C(C)=C(C)C2=O
InChIInChI=1S/C48H48O8/c1-21-13-33-35(43(51)27(7)25(5)41(33)49)15-22(2)17-37-39(47(55)31(11)29(9)45(37)53)19-24(4)20-40-38(46(54)30(10)32(12)48(40)56)18-23(3)16-36-34(14-21)42(50)26(6)28(8)44(36)52/h1-4,13-20H2,5-12H3
InChIKeyAXYLNJZYKSLJGK-UHFFFAOYSA-N
XLogP8.48
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.90
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7,8,16,17,25,26,34,35-octamethyl-3,12,21,30-tetramethylidenepentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(32),5(10),7,14(19),16,23(28),25,34-octaene-6,9,15,18,24,27,33,36-octone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7,8,16,17,25,26,34,35-octamethyl-3,12,21,30-tetramethylidenepentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(32),5(10),7,14(19),16,23(28),25,34-octaene-6,9,15,18,24,27,33,36-octone?
The IUPAC name of 7,8,16,17,25,26,34,35-octamethyl-3,12,21,30-tetramethylidenepentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(32),5(10),7,14(19),16,23(28),25,34-octaene-6,9,15,18,24,27,33,36-octone (CID 101066716) is 7,8,16,17,25,26,34,35-octamethyl-3,12,21,30-tetramethylidenepentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(32),5(10),7,14(19),16,23(28),25,34-octaene-6,9,15,18,24,27,33,36-octone.
What is the SMILES notation for 7,8,16,17,25,26,34,35-octamethyl-3,12,21,30-tetramethylidenepentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(32),5(10),7,14(19),16,23(28),25,34-octaene-6,9,15,18,24,27,33,36-octone?
The canonical SMILES for 7,8,16,17,25,26,34,35-octamethyl-3,12,21,30-tetramethylidenepentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(32),5(10),7,14(19),16,23(28),25,34-octaene-6,9,15,18,24,27,33,36-octone is C=C1CC2=C(CC(=C)CC3=C(CC(=C)CC4=C(CC(=C)CC5=C(C1)C(=O)C(C)=C(C)C5=O)C(=O)C(C)=C(C)C4=O)C(=O)C(C)=C(C)C3=O)C(=O)C(C)=C(C)C2=O.
What is the InChIKey of 7,8,16,17,25,26,34,35-octamethyl-3,12,21,30-tetramethylidenepentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(32),5(10),7,14(19),16,23(28),25,34-octaene-6,9,15,18,24,27,33,36-octone?
The InChIKey is AXYLNJZYKSLJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48O8/c1-21-13-33-35(43(51)27(7)25(5)41(33)49)15-22(2)17-37-39(47(55)31(11)29(9)45(37)53)19-24(4)20-40-38(46(54)30(10)32(12)48(40)56)18-23(3)16-36-34(14-21)42(50)26(6)28(8)44(36)52/h1-4,13-20H2,5-12H3.
What are the key properties of 7,8,16,17,25,26,34,35-octamethyl-3,12,21,30-tetramethylidenepentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(32),5(10),7,14(19),16,23(28),25,34-octaene-6,9,15,18,24,27,33,36-octone?
7,8,16,17,25,26,34,35-octamethyl-3,12,21,30-tetramethylidenepentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(32),5(10),7,14(19),16,23(28),25,34-octaene-6,9,15,18,24,27,33,36-octone has a molecular weight of 752.90 g/mol, XLogP of 8.48, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,16,17,25,26,34,35-octamethyl-3,12,21,30-tetramethylidenepentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(32),5(10),7,14(19),16,23(28),25,34-octaene-6,9,15,18,24,27,33,36-octone is sourced from PubChem (CID 101066716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).