6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methyl-3-methylideneheptanoic acid

C31H50O3 — CID 78385010

IUPAC6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methyl-3-methylideneheptanoic acid
SMILESC=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C)C(C)C(=O)O
InChIInChI=1S/C31H50O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-25,32H,1,8-18H2,2-7H3,(H,33,34)
InChIKeyFCQSIIVNJCMJLB-UHFFFAOYSA-N
MW470.74 g/mol
LogP7.48
Rot. Bonds6

About 6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methyl-3-methylideneheptanoic acid

6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methyl-3-methylideneheptanoic acid (PubChem CID 78385010) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is 6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methyl-3-methylideneheptanoic acid.

Molecular Properties

Compound Name6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methyl-3-methylideneheptanoic acid
PubChem CID78385010
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methyl-3-methylideneheptanoic acid
SMILESC=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C)C(C)C(=O)O
InChIInChI=1S/C31H50O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-25,32H,1,8-18H2,2-7H3,(H,33,34)
InChIKeyFCQSIIVNJCMJLB-UHFFFAOYSA-N
XLogP7.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 64971
24-Methylenecycloartanol
CID 94204
Cholenic acid
CID 92997
Cycloeucalenol
CID 101690
Cyclolaudenol
CID 101729
Eburicoic Acid
CID 73402
Betulinaldehyde
CID 99615
Trametenolic Acid
CID 12309443
23-Hydroxybetulinic acid
CID 21672692
Cholestenoic acid
CID 40579073
7alpha-Hydroxy-3-oxo-4-cholen-24-oic acid
CID 193493
alpha-Elemolic acid
CID 441677

Frequently Asked Questions

What is the IUPAC name of 6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methyl-3-methylideneheptanoic acid?
The IUPAC name of 6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methyl-3-methylideneheptanoic acid (CID 78385010) is 6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methyl-3-methylideneheptanoic acid.
What is the SMILES notation for 6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methyl-3-methylideneheptanoic acid?
The canonical SMILES for 6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methyl-3-methylideneheptanoic acid is C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C)C(C)C(=O)O.
What is the InChIKey of 6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methyl-3-methylideneheptanoic acid?
The InChIKey is FCQSIIVNJCMJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-25,32H,1,8-18H2,2-7H3,(H,33,34).
What are the key properties of 6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methyl-3-methylideneheptanoic acid?
6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methyl-3-methylideneheptanoic acid has a molecular weight of 470.74 g/mol, XLogP of 7.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methyl-3-methylideneheptanoic acid is sourced from PubChem (CID 78385010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).