[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-[2-methyl-1-[1-[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]triazol-4-yl]propan-2-yl]oxybutanoate

C44H72N4O5 — CID 170008824

IUPAC[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-[2-methyl-1-[1-[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]triazol-4-yl]propan-2-yl]oxybutanoate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C(C)(C)CCOC(C)(C)Cc1cn(CCC(C)(C)OCCC(C)(C)NC)nn1
InChIInChI=1S/C44H72N4O5/c1-14-15-16-17-33-27-37(49)39(36-26-32(4)18-19-35(36)31(2)3)38(28-33)53-40(50)41(5,6)21-24-52-44(11,12)29-34-30-48(47-46-34)23-20-43(9,10)51-25-22-42(7,8)45-13/h26-28,30,35-36,45,49H,2,14-25,29H2,1,3-13H3/t35-,36+/m0/s1
InChIKeyLMDSGCAUPYTILF-MPQUPPDSSA-N
MW737.08 g/mol
LogP9.67
Rot. Bonds22

About [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-[2-methyl-1-[1-[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]triazol-4-yl]propan-2-yl]oxybutanoate

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-[2-methyl-1-[1-[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]triazol-4-yl]propan-2-yl]oxybutanoate (PubChem CID 170008824) has the molecular formula C44H72N4O5 and a molecular weight of 737.08 g/mol. Its IUPAC name is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-[2-methyl-1-[1-[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]triazol-4-yl]propan-2-yl]oxybutanoate.

Molecular Properties

Compound Name[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-[2-methyl-1-[1-[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]triazol-4-yl]propan-2-yl]oxybutanoate
PubChem CID170008824
Molecular FormulaC44H72N4O5
Molecular Weight737.08 g/mol
Exact Mass736.55
IUPAC Name[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-[2-methyl-1-[1-[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]triazol-4-yl]propan-2-yl]oxybutanoate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C(C)(C)CCOC(C)(C)Cc1cn(CCC(C)(C)OCCC(C)(C)NC)nn1
InChIInChI=1S/C44H72N4O5/c1-14-15-16-17-33-27-37(49)39(36-26-32(4)18-19-35(36)31(2)3)38(28-33)53-40(50)41(5,6)21-24-52-44(11,12)29-34-30-48(47-46-34)23-20-43(9,10)51-25-22-42(7,8)45-13/h26-28,30,35-36,45,49H,2,14-25,29H2,1,3-13H3/t35-,36+/m0/s1
InChIKeyLMDSGCAUPYTILF-MPQUPPDSSA-N
XLogP9.67
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.08
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-[2-methyl-1-[1-[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]triazol-4-yl]propan-2-yl]oxybutanoate?
The IUPAC name of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-[2-methyl-1-[1-[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]triazol-4-yl]propan-2-yl]oxybutanoate (CID 170008824) is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-[2-methyl-1-[1-[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]triazol-4-yl]propan-2-yl]oxybutanoate.
What is the SMILES notation for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-[2-methyl-1-[1-[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]triazol-4-yl]propan-2-yl]oxybutanoate?
The canonical SMILES for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-[2-methyl-1-[1-[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]triazol-4-yl]propan-2-yl]oxybutanoate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C(C)(C)CCOC(C)(C)Cc1cn(CCC(C)(C)OCCC(C)(C)NC)nn1.
What is the InChIKey of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-[2-methyl-1-[1-[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]triazol-4-yl]propan-2-yl]oxybutanoate?
The InChIKey is LMDSGCAUPYTILF-MPQUPPDSSA-N. The full InChI is InChI=1S/C44H72N4O5/c1-14-15-16-17-33-27-37(49)39(36-26-32(4)18-19-35(36)31(2)3)38(28-33)53-40(50)41(5,6)21-24-52-44(11,12)29-34-30-48(47-46-34)23-20-43(9,10)51-25-22-42(7,8)45-13/h26-28,30,35-36,45,49H,2,14-25,29H2,1,3-13H3/t35-,36+/m0/s1.
What are the key properties of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-[2-methyl-1-[1-[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]triazol-4-yl]propan-2-yl]oxybutanoate?
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-[2-methyl-1-[1-[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]triazol-4-yl]propan-2-yl]oxybutanoate has a molecular weight of 737.08 g/mol, XLogP of 9.67, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-[2-methyl-1-[1-[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]triazol-4-yl]propan-2-yl]oxybutanoate is sourced from PubChem (CID 170008824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).