1,2,3,4,4,5,5,6,7,8,9,10,10,11,11,12,12,13,14,14,15,15-docosamethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane

C37H66 — CID 58944237

IUPAC1,2,3,4,4,5,5,6,7,8,9,10,10,11,11,12,12,13,14,14,15,15-docosamethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
SMILESCC1(C)C(C)(C)C2(C)C(C)(C1(C)C)C1(C)C(C)(C)C2(C)C2(C)C3(C)C(C)(C)C(C)(C)C(C)(C3(C)C)C12C
InChIInChI=1S/C37H66/c1-23(2)24(3,4)32(17)33(18,25(23,5)6)35(20)29(13,14)34(32,19)36(21)30(15)26(7,8)27(9,10)31(16,28(30,11)12)37(35,36)22/h1-22H3
InChIKeyNXBRMVCTJDFEHQ-UHFFFAOYSA-N
MW510.94 g/mol
LogP11.29
Rot. Bonds

About 1,2,3,4,4,5,5,6,7,8,9,10,10,11,11,12,12,13,14,14,15,15-docosamethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane

1,2,3,4,4,5,5,6,7,8,9,10,10,11,11,12,12,13,14,14,15,15-docosamethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane (PubChem CID 58944237) has the molecular formula C37H66 and a molecular weight of 510.94 g/mol. Its IUPAC name is 1,2,3,4,4,5,5,6,7,8,9,10,10,11,11,12,12,13,14,14,15,15-docosamethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane.

Molecular Properties

Compound Name1,2,3,4,4,5,5,6,7,8,9,10,10,11,11,12,12,13,14,14,15,15-docosamethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
PubChem CID58944237
Molecular FormulaC37H66
Molecular Weight510.94 g/mol
Exact Mass510.52
IUPAC Name1,2,3,4,4,5,5,6,7,8,9,10,10,11,11,12,12,13,14,14,15,15-docosamethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
SMILESCC1(C)C(C)(C)C2(C)C(C)(C1(C)C)C1(C)C(C)(C)C2(C)C2(C)C3(C)C(C)(C)C(C)(C)C(C)(C3(C)C)C12C
InChIInChI=1S/C37H66/c1-23(2)24(3,4)32(17)33(18,25(23,5)6)35(20)29(13,14)34(32,19)36(21)30(15)26(7,8)27(9,10)31(16,28(30,11)12)37(35,36)22/h1-22H3
InChIKeyNXBRMVCTJDFEHQ-UHFFFAOYSA-N
XLogP11.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.94
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,2,3,4,4,5,5,6,7,8,9,10,10,11,11,12,12,13,14,14,15,15-docosamethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4,5,5,6,7,8,9,10,10,11,11,12,12,13,14,14,15,15-docosamethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane?
The IUPAC name of 1,2,3,4,4,5,5,6,7,8,9,10,10,11,11,12,12,13,14,14,15,15-docosamethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane (CID 58944237) is 1,2,3,4,4,5,5,6,7,8,9,10,10,11,11,12,12,13,14,14,15,15-docosamethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane.
What is the SMILES notation for 1,2,3,4,4,5,5,6,7,8,9,10,10,11,11,12,12,13,14,14,15,15-docosamethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane?
The canonical SMILES for 1,2,3,4,4,5,5,6,7,8,9,10,10,11,11,12,12,13,14,14,15,15-docosamethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane is CC1(C)C(C)(C)C2(C)C(C)(C1(C)C)C1(C)C(C)(C)C2(C)C2(C)C3(C)C(C)(C)C(C)(C)C(C)(C3(C)C)C12C.
What is the InChIKey of 1,2,3,4,4,5,5,6,7,8,9,10,10,11,11,12,12,13,14,14,15,15-docosamethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane?
The InChIKey is NXBRMVCTJDFEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66/c1-23(2)24(3,4)32(17)33(18,25(23,5)6)35(20)29(13,14)34(32,19)36(21)30(15)26(7,8)27(9,10)31(16,28(30,11)12)37(35,36)22/h1-22H3.
What are the key properties of 1,2,3,4,4,5,5,6,7,8,9,10,10,11,11,12,12,13,14,14,15,15-docosamethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane?
1,2,3,4,4,5,5,6,7,8,9,10,10,11,11,12,12,13,14,14,15,15-docosamethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane has a molecular weight of 510.94 g/mol, XLogP of 11.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4,5,5,6,7,8,9,10,10,11,11,12,12,13,14,14,15,15-docosamethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane is sourced from PubChem (CID 58944237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).