9-[6-amino-3-(3-ethyl-2-fluorocyclohexa-2,4-dien-1-yl)-5-(2-methylcyclopropyl)cyclohex-2-en-1-yl]-11-cyclohepta-1,3,6-trien-1-yl-2,10-dimethylundec-10-en-3-ol

C38H56FNO — CID 123325045

IUPAC9-[6-amino-3-(3-ethyl-2-fluorocyclohexa-2,4-dien-1-yl)-5-(2-methylcyclopropyl)cyclohex-2-en-1-yl]-11-cyclohepta-1,3,6-trien-1-yl-2,10-dimethylundec-10-en-3-ol
SMILESCCC1=C(F)C(C2=CC(C(CCCCCC(O)C(C)C)C(C)=CC3=CC=CCC=C3)C(N)C(C3CC3C)C2)CC=C1
InChIInChI=1S/C38H56FNO/c1-6-29-17-14-19-32(37(29)39)30-23-34(38(40)35(24-30)33-22-27(33)5)31(18-12-9-13-20-36(41)25(2)3)26(4)21-28-15-10-7-8-11-16-28/h7,10-11,14-17,21,23,25,27,31-36,38,41H,6,8-9,12-13,18-20,22,24,40H2,1-5H3
InChIKeyJWPILTSWUMRVEZ-UHFFFAOYSA-N
MW561.87 g/mol
LogP9.71
Rot. Bonds13

About 9-[6-amino-3-(3-ethyl-2-fluorocyclohexa-2,4-dien-1-yl)-5-(2-methylcyclopropyl)cyclohex-2-en-1-yl]-11-cyclohepta-1,3,6-trien-1-yl-2,10-dimethylundec-10-en-3-ol

9-[6-amino-3-(3-ethyl-2-fluorocyclohexa-2,4-dien-1-yl)-5-(2-methylcyclopropyl)cyclohex-2-en-1-yl]-11-cyclohepta-1,3,6-trien-1-yl-2,10-dimethylundec-10-en-3-ol (PubChem CID 123325045) has the molecular formula C38H56FNO and a molecular weight of 561.87 g/mol. Its IUPAC name is 9-[6-amino-3-(3-ethyl-2-fluorocyclohexa-2,4-dien-1-yl)-5-(2-methylcyclopropyl)cyclohex-2-en-1-yl]-11-cyclohepta-1,3,6-trien-1-yl-2,10-dimethylundec-10-en-3-ol.

Molecular Properties

Compound Name9-[6-amino-3-(3-ethyl-2-fluorocyclohexa-2,4-dien-1-yl)-5-(2-methylcyclopropyl)cyclohex-2-en-1-yl]-11-cyclohepta-1,3,6-trien-1-yl-2,10-dimethylundec-10-en-3-ol
PubChem CID123325045
Molecular FormulaC38H56FNO
Molecular Weight561.87 g/mol
Exact Mass561.43
IUPAC Name9-[6-amino-3-(3-ethyl-2-fluorocyclohexa-2,4-dien-1-yl)-5-(2-methylcyclopropyl)cyclohex-2-en-1-yl]-11-cyclohepta-1,3,6-trien-1-yl-2,10-dimethylundec-10-en-3-ol
SMILESCCC1=C(F)C(C2=CC(C(CCCCCC(O)C(C)C)C(C)=CC3=CC=CCC=C3)C(N)C(C3CC3C)C2)CC=C1
InChIInChI=1S/C38H56FNO/c1-6-29-17-14-19-32(37(29)39)30-23-34(38(40)35(24-30)33-22-27(33)5)31(18-12-9-13-20-36(41)25(2)3)26(4)21-28-15-10-7-8-11-16-28/h7,10-11,14-17,21,23,25,27,31-36,38,41H,6,8-9,12-13,18-20,22,24,40H2,1-5H3
InChIKeyJWPILTSWUMRVEZ-UHFFFAOYSA-N
XLogP9.71
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.87
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[6-amino-3-(3-ethyl-2-fluorocyclohexa-2,4-dien-1-yl)-5-(2-methylcyclopropyl)cyclohex-2-en-1-yl]-11-cyclohepta-1,3,6-trien-1-yl-2,10-dimethylundec-10-en-3-ol?
The IUPAC name of 9-[6-amino-3-(3-ethyl-2-fluorocyclohexa-2,4-dien-1-yl)-5-(2-methylcyclopropyl)cyclohex-2-en-1-yl]-11-cyclohepta-1,3,6-trien-1-yl-2,10-dimethylundec-10-en-3-ol (CID 123325045) is 9-[6-amino-3-(3-ethyl-2-fluorocyclohexa-2,4-dien-1-yl)-5-(2-methylcyclopropyl)cyclohex-2-en-1-yl]-11-cyclohepta-1,3,6-trien-1-yl-2,10-dimethylundec-10-en-3-ol.
What is the SMILES notation for 9-[6-amino-3-(3-ethyl-2-fluorocyclohexa-2,4-dien-1-yl)-5-(2-methylcyclopropyl)cyclohex-2-en-1-yl]-11-cyclohepta-1,3,6-trien-1-yl-2,10-dimethylundec-10-en-3-ol?
The canonical SMILES for 9-[6-amino-3-(3-ethyl-2-fluorocyclohexa-2,4-dien-1-yl)-5-(2-methylcyclopropyl)cyclohex-2-en-1-yl]-11-cyclohepta-1,3,6-trien-1-yl-2,10-dimethylundec-10-en-3-ol is CCC1=C(F)C(C2=CC(C(CCCCCC(O)C(C)C)C(C)=CC3=CC=CCC=C3)C(N)C(C3CC3C)C2)CC=C1.
What is the InChIKey of 9-[6-amino-3-(3-ethyl-2-fluorocyclohexa-2,4-dien-1-yl)-5-(2-methylcyclopropyl)cyclohex-2-en-1-yl]-11-cyclohepta-1,3,6-trien-1-yl-2,10-dimethylundec-10-en-3-ol?
The InChIKey is JWPILTSWUMRVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56FNO/c1-6-29-17-14-19-32(37(29)39)30-23-34(38(40)35(24-30)33-22-27(33)5)31(18-12-9-13-20-36(41)25(2)3)26(4)21-28-15-10-7-8-11-16-28/h7,10-11,14-17,21,23,25,27,31-36,38,41H,6,8-9,12-13,18-20,22,24,40H2,1-5H3.
What are the key properties of 9-[6-amino-3-(3-ethyl-2-fluorocyclohexa-2,4-dien-1-yl)-5-(2-methylcyclopropyl)cyclohex-2-en-1-yl]-11-cyclohepta-1,3,6-trien-1-yl-2,10-dimethylundec-10-en-3-ol?
9-[6-amino-3-(3-ethyl-2-fluorocyclohexa-2,4-dien-1-yl)-5-(2-methylcyclopropyl)cyclohex-2-en-1-yl]-11-cyclohepta-1,3,6-trien-1-yl-2,10-dimethylundec-10-en-3-ol has a molecular weight of 561.87 g/mol, XLogP of 9.71, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-amino-3-(3-ethyl-2-fluorocyclohexa-2,4-dien-1-yl)-5-(2-methylcyclopropyl)cyclohex-2-en-1-yl]-11-cyclohepta-1,3,6-trien-1-yl-2,10-dimethylundec-10-en-3-ol is sourced from PubChem (CID 123325045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).