1,2,7,8,13,14,15,21-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-3,5,9,11,16,18-hexaene

C29H38 — CID 23436673

IUPAC1,2,7,8,13,14,15,21-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-3,5,9,11,16,18-hexaene
SMILESCC1C2C=CC=CC2(C)C2(C)C3(C)C=CC=CC3(C)C3(C)C=CC=CC3(C)C12C
InChIInChI=1S/C29H38/c1-21-22-15-9-10-16-23(22,2)29(8)27(6)20-14-12-18-25(27,4)24(3)17-11-13-19-26(24,5)28(21,29)7/h9-22H,1-8H3
InChIKeyLDVRQKOHHZILOX-UHFFFAOYSA-N
MW386.62 g/mol
LogP7.69
Rot. Bonds

About 1,2,7,8,13,14,15,21-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-3,5,9,11,16,18-hexaene

1,2,7,8,13,14,15,21-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-3,5,9,11,16,18-hexaene (PubChem CID 23436673) has the molecular formula C29H38 and a molecular weight of 386.62 g/mol. Its IUPAC name is 1,2,7,8,13,14,15,21-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-3,5,9,11,16,18-hexaene.

Molecular Properties

Compound Name1,2,7,8,13,14,15,21-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-3,5,9,11,16,18-hexaene
PubChem CID23436673
Molecular FormulaC29H38
Molecular Weight386.62 g/mol
Exact Mass386.30
IUPAC Name1,2,7,8,13,14,15,21-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-3,5,9,11,16,18-hexaene
SMILESCC1C2C=CC=CC2(C)C2(C)C3(C)C=CC=CC3(C)C3(C)C=CC=CC3(C)C12C
InChIInChI=1S/C29H38/c1-21-22-15-9-10-16-23(22,2)29(8)27(6)20-14-12-18-25(27,4)24(3)17-11-13-19-26(24,5)28(21,29)7/h9-22H,1-8H3
InChIKeyLDVRQKOHHZILOX-UHFFFAOYSA-N
XLogP7.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,2,7,8,13,14,15,21-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-3,5,9,11,16,18-hexaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,2,7,8,13,14,15,21-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-3,5,9,11,16,18-hexaene?
The IUPAC name of 1,2,7,8,13,14,15,21-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-3,5,9,11,16,18-hexaene (CID 23436673) is 1,2,7,8,13,14,15,21-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-3,5,9,11,16,18-hexaene.
What is the SMILES notation for 1,2,7,8,13,14,15,21-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-3,5,9,11,16,18-hexaene?
The canonical SMILES for 1,2,7,8,13,14,15,21-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-3,5,9,11,16,18-hexaene is CC1C2C=CC=CC2(C)C2(C)C3(C)C=CC=CC3(C)C3(C)C=CC=CC3(C)C12C.
What is the InChIKey of 1,2,7,8,13,14,15,21-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-3,5,9,11,16,18-hexaene?
The InChIKey is LDVRQKOHHZILOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38/c1-21-22-15-9-10-16-23(22,2)29(8)27(6)20-14-12-18-25(27,4)24(3)17-11-13-19-26(24,5)28(21,29)7/h9-22H,1-8H3.
What are the key properties of 1,2,7,8,13,14,15,21-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-3,5,9,11,16,18-hexaene?
1,2,7,8,13,14,15,21-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-3,5,9,11,16,18-hexaene has a molecular weight of 386.62 g/mol, XLogP of 7.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,7,8,13,14,15,21-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-3,5,9,11,16,18-hexaene is sourced from PubChem (CID 23436673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).