[4-[19-(4-hexadecanoyloxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate

C72H116O5 — CID 78122535

IUPAC[4-[19-(4-hexadecanoyloxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(C)CC(OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1
InChIInChI=1S/C72H116O5/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-68(74)76-64-55-63(7)66(70(8,9)56-64)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-67(73)72(12)58-65(57-71(72,10)11)77-69(75)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,64-65H,13-38,49-50,55-58H2,1-12H3
InChIKeySAMLPFAHRYIYAW-UHFFFAOYSA-N
MW1061.71 g/mol
LogP21.87
Rot. Bonds41

About [4-[19-(4-hexadecanoyloxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate

[4-[19-(4-hexadecanoyloxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate (PubChem CID 78122535) has the molecular formula C72H116O5 and a molecular weight of 1061.71 g/mol. Its IUPAC name is [4-[19-(4-hexadecanoyloxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate.

Molecular Properties

Compound Name[4-[19-(4-hexadecanoyloxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate
PubChem CID78122535
Molecular FormulaC72H116O5
Molecular Weight1061.71 g/mol
Exact Mass1060.88
IUPAC Name[4-[19-(4-hexadecanoyloxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(C)CC(OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1
InChIInChI=1S/C72H116O5/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-68(74)76-64-55-63(7)66(70(8,9)56-64)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-67(73)72(12)58-65(57-71(72,10)11)77-69(75)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,64-65H,13-38,49-50,55-58H2,1-12H3
InChIKeySAMLPFAHRYIYAW-UHFFFAOYSA-N
XLogP21.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.71
LogP ≤ 521.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [4-[19-(4-hexadecanoyloxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate with MolForge

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Related Compounds

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Cryptocapsin
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Kryptocapsin
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9-cis-Capsanthin
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CID 9873131
8-Acetoxy-4-acoren-3-one
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13-cis-Capsanthin
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2-Acetoxyacorenone
CID 10850234
[(2R,3R,3aS,4Z,8S,9E,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,3a,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate
CID 145975977
[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate
CID 101183203
[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-29-dodecanoyloxy-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate
CID 101183204
[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-29-dodecanoyloxy-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] dodecanoate
CID 101183205

Frequently Asked Questions

What is the IUPAC name of [4-[19-(4-hexadecanoyloxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate?
The IUPAC name of [4-[19-(4-hexadecanoyloxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate (CID 78122535) is [4-[19-(4-hexadecanoyloxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate.
What is the SMILES notation for [4-[19-(4-hexadecanoyloxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate?
The canonical SMILES for [4-[19-(4-hexadecanoyloxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(C)CC(OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1.
What is the InChIKey of [4-[19-(4-hexadecanoyloxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate?
The InChIKey is SAMLPFAHRYIYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H116O5/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-68(74)76-64-55-63(7)66(70(8,9)56-64)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-67(73)72(12)58-65(57-71(72,10)11)77-69(75)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,64-65H,13-38,49-50,55-58H2,1-12H3.
What are the key properties of [4-[19-(4-hexadecanoyloxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate?
[4-[19-(4-hexadecanoyloxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate has a molecular weight of 1061.71 g/mol, XLogP of 21.87, 41 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[19-(4-hexadecanoyloxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate is sourced from PubChem (CID 78122535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).