4,4,7,7,17,17,20,20-octamethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene

C29H38 — CID 145429599

IUPAC4,4,7,7,17,17,20,20-octamethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene
SMILESCC1(C)CCC(C)(C)c2c1ccc1c2-c2c(ccc3c2C(C)(C)CCC3(C)C)C1
InChIInChI=1S/C29H38/c1-26(2)13-15-28(5,6)24-20(26)11-9-18-17-19-10-12-21-25(23(19)22(18)24)29(7,8)16-14-27(21,3)4/h9-12H,13-17H2,1-8H3
InChIKeyGHVFUXCEUADBNG-UHFFFAOYSA-N
MW386.62 g/mol
LogP7.96
Rot. Bonds

About 4,4,7,7,17,17,20,20-octamethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene

4,4,7,7,17,17,20,20-octamethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene (PubChem CID 145429599) has the molecular formula C29H38 and a molecular weight of 386.62 g/mol. Its IUPAC name is 4,4,7,7,17,17,20,20-octamethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene.

Molecular Properties

Compound Name4,4,7,7,17,17,20,20-octamethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene
PubChem CID145429599
Molecular FormulaC29H38
Molecular Weight386.62 g/mol
Exact Mass386.30
IUPAC Name4,4,7,7,17,17,20,20-octamethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene
SMILESCC1(C)CCC(C)(C)c2c1ccc1c2-c2c(ccc3c2C(C)(C)CCC3(C)C)C1
InChIInChI=1S/C29H38/c1-26(2)13-15-28(5,6)24-20(26)11-9-18-17-19-10-12-21-25(23(19)22(18)24)29(7,8)16-14-27(21,3)4/h9-12H,13-17H2,1-8H3
InChIKeyGHVFUXCEUADBNG-UHFFFAOYSA-N
XLogP7.96
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 ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 4,4,7,7,17,17,20,20-octamethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,7,7,17,17,20,20-octamethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene?
The IUPAC name of 4,4,7,7,17,17,20,20-octamethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene (CID 145429599) is 4,4,7,7,17,17,20,20-octamethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene.
What is the SMILES notation for 4,4,7,7,17,17,20,20-octamethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene?
The canonical SMILES for 4,4,7,7,17,17,20,20-octamethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene is CC1(C)CCC(C)(C)c2c1ccc1c2-c2c(ccc3c2C(C)(C)CCC3(C)C)C1.
What is the InChIKey of 4,4,7,7,17,17,20,20-octamethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene?
The InChIKey is GHVFUXCEUADBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38/c1-26(2)13-15-28(5,6)24-20(26)11-9-18-17-19-10-12-21-25(23(19)22(18)24)29(7,8)16-14-27(21,3)4/h9-12H,13-17H2,1-8H3.
What are the key properties of 4,4,7,7,17,17,20,20-octamethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene?
4,4,7,7,17,17,20,20-octamethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene has a molecular weight of 386.62 g/mol, XLogP of 7.96, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7,7,17,17,20,20-octamethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene is sourced from PubChem (CID 145429599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).