7,7,12,16-tetramethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

C30H50O — CID 162885255

IUPAC7,7,12,16-tetramethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILESCC(C)=CCCC(C)C1CC2(C)CCC34CC35CCC(O)C(C)(C)C5CCC4C2(C)C1
InChIInChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-17-27(6)15-16-30-19-29(30)14-13-25(31)26(4,5)23(29)11-12-24(30)28(27,7)18-22/h9,21-25,31H,8,10-19H2,1-7H3
InChIKeyKZQNGHPXFBVQJU-UHFFFAOYSA-N
MW426.73 g/mol
LogP8.17
Rot. Bonds4

About 7,7,12,16-tetramethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

7,7,12,16-tetramethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol (PubChem CID 162885255) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is 7,7,12,16-tetramethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol.

Molecular Properties

Compound Name7,7,12,16-tetramethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
PubChem CID162885255
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name7,7,12,16-tetramethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILESCC(C)=CCCC(C)C1CC2(C)CCC34CC35CCC(O)C(C)(C)C5CCC4C2(C)C1
InChIInChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-17-27(6)15-16-30-19-29(30)14-13-25(31)26(4,5)23(29)11-12-24(30)28(27,7)18-22/h9,21-25,31H,8,10-19H2,1-7H3
InChIKeyKZQNGHPXFBVQJU-UHFFFAOYSA-N
XLogP8.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7,12,16-tetramethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
The IUPAC name of 7,7,12,16-tetramethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol (CID 162885255) is 7,7,12,16-tetramethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol.
What is the SMILES notation for 7,7,12,16-tetramethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
The canonical SMILES for 7,7,12,16-tetramethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol is CC(C)=CCCC(C)C1CC2(C)CCC34CC35CCC(O)C(C)(C)C5CCC4C2(C)C1.
What is the InChIKey of 7,7,12,16-tetramethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
The InChIKey is KZQNGHPXFBVQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-17-27(6)15-16-30-19-29(30)14-13-25(31)26(4,5)23(29)11-12-24(30)28(27,7)18-22/h9,21-25,31H,8,10-19H2,1-7H3.
What are the key properties of 7,7,12,16-tetramethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
7,7,12,16-tetramethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol has a molecular weight of 426.73 g/mol, XLogP of 8.17, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,12,16-tetramethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol is sourced from PubChem (CID 162885255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).