6,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane;4,11-dimethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane;4,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane

C55H82 — CID 159041892

IUPAC6,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane;4,11-dimethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane;4,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCC1CC2C(C1)C1CC2C2C3CC(C4C5CC(CC5C)C34)C12.CC1CC2CC1C1C3CC(C)C(C3)C21.CC1CC2CC1C1C3CC(C21)C1C2CC(CC2C)C31
InChIInChI=1S/C22H32.C19H28.C14H22/c1-9-3-13-14(4-9)16-7-15(13)21-17-8-18(22(16)21)20-12-6-11(19(17)20)5-10(12)2;1-8-3-10-5-12(8)18-14-7-15(16(10)18)19-13-6-11(17(14)19)4-9(13)2;1-7-3-9-5-11(7)13-10-4-8(2)12(6-10)14(9)13/h9-22H,3-8H2,1-2H3;8-19H,3-7H2,1-2H3;7-14H,3-6H2,1-2H3
InChIKeyJWDWMBKPGLECJO-UHFFFAOYSA-N
MW743.26 g/mol
LogP13.11
Rot. Bonds

About 6,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane;4,11-dimethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane;4,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane

6,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane;4,11-dimethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane;4,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 159041892) has the molecular formula C55H82 and a molecular weight of 743.26 g/mol. Its IUPAC name is 6,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane;4,11-dimethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane;4,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name6,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane;4,11-dimethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane;4,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID159041892
Molecular FormulaC55H82
Molecular Weight743.26 g/mol
Exact Mass742.64
IUPAC Name6,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane;4,11-dimethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane;4,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCC1CC2C(C1)C1CC2C2C3CC(C4C5CC(CC5C)C34)C12.CC1CC2CC1C1C3CC(C)C(C3)C21.CC1CC2CC1C1C3CC(C21)C1C2CC(CC2C)C31
InChIInChI=1S/C22H32.C19H28.C14H22/c1-9-3-13-14(4-9)16-7-15(13)21-17-8-18(22(16)21)20-12-6-11(19(17)20)5-10(12)2;1-8-3-10-5-12(8)18-14-7-15(16(10)18)19-13-6-11(17(14)19)4-9(13)2;1-7-3-9-5-11(7)13-10-4-8(2)12(6-10)14(9)13/h9-22H,3-8H2,1-2H3;8-19H,3-7H2,1-2H3;7-14H,3-6H2,1-2H3
InChIKeyJWDWMBKPGLECJO-UHFFFAOYSA-N
XLogP13.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.26
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 6,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane;4,11-dimethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane;4,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane with MolForge

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Related Compounds

6,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane
CID 58944334
2-methyl-5-[3-(3-methylcyclobutyl)-6-bicyclo[3.1.0]hexanyl]bicyclo[2.2.0]hexane
CID 152828720
[2-methyl-3-(10-methyl-4-tetracyclo[6.2.1.02,7.03,6]undecanyl)cyclobutyl]methanamine
CID 166924073
7-methyltricyclo[3.3.0.02,4]octane
CID 154523020
ethane;4-methyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 91205881
9-methyltetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
CID 58312204
(3R)-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
CID 166653902
4-tert-butyl-9-methyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 123907969
3,6-dimethyltricyclo[3.3.0.02,8]octane
CID 123298522
1-methyl-2-[2-[2-(2-methylcyclopropyl)cyclopropyl]cyclopropyl]cyclopropane
CID 123559883
2-methyl-3-(2-methylcyclopropyl)bicyclo[2.1.0]pentane
CID 91187285
4-methyl-9-propyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 22898213

Frequently Asked Questions

What is the IUPAC name of 6,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane;4,11-dimethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane;4,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of 6,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane;4,11-dimethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane;4,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane (CID 159041892) is 6,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane;4,11-dimethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane;4,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for 6,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane;4,11-dimethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane;4,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for 6,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane;4,11-dimethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane;4,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane is CC1CC2C(C1)C1CC2C2C3CC(C4C5CC(CC5C)C34)C12.CC1CC2CC1C1C3CC(C)C(C3)C21.CC1CC2CC1C1C3CC(C21)C1C2CC(CC2C)C31.
What is the InChIKey of 6,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane;4,11-dimethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane;4,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is JWDWMBKPGLECJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32.C19H28.C14H22/c1-9-3-13-14(4-9)16-7-15(13)21-17-8-18(22(16)21)20-12-6-11(19(17)20)5-10(12)2;1-8-3-10-5-12(8)18-14-7-15(16(10)18)19-13-6-11(17(14)19)4-9(13)2;1-7-3-9-5-11(7)13-10-4-8(2)12(6-10)14(9)13/h9-22H,3-8H2,1-2H3;8-19H,3-7H2,1-2H3;7-14H,3-6H2,1-2H3.
What are the key properties of 6,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane;4,11-dimethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane;4,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
6,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane;4,11-dimethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane;4,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 743.26 g/mol, XLogP of 13.11, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane;4,11-dimethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane;4,9-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 159041892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).