[(7E,15E,17E,19E)-22-[6-(6-formamidohexanoyl)oxan-2-yl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]docosa-7,15,17,19-tetraen-3-yl] formate

C66H111NO19 — CID 170144558

IUPAC[(7E,15E,17E,19E)-22-[6-(6-formamidohexanoyl)oxan-2-yl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]docosa-7,15,17,19-tetraen-3-yl] formate
SMILESCOC(CC1CCCC(C(=O)CCCCCNC=O)O1)/C(C)=C/C=C/C=C/C(C)CC(C)C(=O)CC(O)/C(C)=C/C(C)C(=O)CC(CCC1CCC(OCCOCCOCCOCCOCCOCCOCCOCCOCCC=O)CC1)OC=O
InChIInChI=1S/C66H111NO19/c1-52(15-9-7-10-16-53(2)66(75-6)48-60-17-13-19-65(86-60)61(71)18-11-8-12-26-67-50-69)45-54(3)63(73)49-64(74)56(5)46-55(4)62(72)47-59(85-51-70)25-22-57-20-23-58(24-21-57)84-44-43-83-42-41-82-40-39-81-38-37-80-36-35-79-34-33-78-32-31-77-30-29-76-28-14-27-68/h7,9-10,15-16,27,46,50-52,54-55,57-60,64-66,74H,8,11-14,17-26,28-45,47-49H2,1-6H3,(H,67,69)/b10-7+,15-9+,53-16+,56-46+
InChIKeyWBUYYEQLBACLIW-VHXFJEQASA-N
MW1222.60 g/mol
LogP8.41
Rot. Bonds58

About [(7E,15E,17E,19E)-22-[6-(6-formamidohexanoyl)oxan-2-yl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]docosa-7,15,17,19-tetraen-3-yl] formate

[(7E,15E,17E,19E)-22-[6-(6-formamidohexanoyl)oxan-2-yl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]docosa-7,15,17,19-tetraen-3-yl] formate (PubChem CID 170144558) has the molecular formula C66H111NO19 and a molecular weight of 1222.60 g/mol. Its IUPAC name is [(7E,15E,17E,19E)-22-[6-(6-formamidohexanoyl)oxan-2-yl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]docosa-7,15,17,19-tetraen-3-yl] formate.

Molecular Properties

Compound Name[(7E,15E,17E,19E)-22-[6-(6-formamidohexanoyl)oxan-2-yl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]docosa-7,15,17,19-tetraen-3-yl] formate
PubChem CID170144558
Molecular FormulaC66H111NO19
Molecular Weight1222.60 g/mol
Exact Mass1221.78
IUPAC Name[(7E,15E,17E,19E)-22-[6-(6-formamidohexanoyl)oxan-2-yl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]docosa-7,15,17,19-tetraen-3-yl] formate
SMILESCOC(CC1CCCC(C(=O)CCCCCNC=O)O1)/C(C)=C/C=C/C=C/C(C)CC(C)C(=O)CC(O)/C(C)=C/C(C)C(=O)CC(CCC1CCC(OCCOCCOCCOCCOCCOCCOCCOCCOCCC=O)CC1)OC=O
InChIInChI=1S/C66H111NO19/c1-52(15-9-7-10-16-53(2)66(75-6)48-60-17-13-19-65(86-60)61(71)18-11-8-12-26-67-50-69)45-54(3)63(73)49-64(74)56(5)46-55(4)62(72)47-59(85-51-70)25-22-57-20-23-58(24-21-57)84-44-43-83-42-41-82-40-39-81-38-37-80-36-35-79-34-33-78-32-31-77-30-29-76-28-14-27-68/h7,9-10,15-16,27,46,50-52,54-55,57-60,64-66,74H,8,11-14,17-26,28-45,47-49H2,1-6H3,(H,67,69)/b10-7+,15-9+,53-16+,56-46+
InChIKeyWBUYYEQLBACLIW-VHXFJEQASA-N
XLogP8.41
TPSA245.44 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds58
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001222.60
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(7E,15E,17E,19E)-22-[6-(6-formamidohexanoyl)oxan-2-yl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]docosa-7,15,17,19-tetraen-3-yl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(7E,15E,17E,19E)-22-[6-(6-formamidohexanoyl)oxan-2-yl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]docosa-7,15,17,19-tetraen-3-yl] formate?
The IUPAC name of [(7E,15E,17E,19E)-22-[6-(6-formamidohexanoyl)oxan-2-yl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]docosa-7,15,17,19-tetraen-3-yl] formate (CID 170144558) is [(7E,15E,17E,19E)-22-[6-(6-formamidohexanoyl)oxan-2-yl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]docosa-7,15,17,19-tetraen-3-yl] formate.
What is the SMILES notation for [(7E,15E,17E,19E)-22-[6-(6-formamidohexanoyl)oxan-2-yl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]docosa-7,15,17,19-tetraen-3-yl] formate?
The canonical SMILES for [(7E,15E,17E,19E)-22-[6-(6-formamidohexanoyl)oxan-2-yl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]docosa-7,15,17,19-tetraen-3-yl] formate is COC(CC1CCCC(C(=O)CCCCCNC=O)O1)/C(C)=C/C=C/C=C/C(C)CC(C)C(=O)CC(O)/C(C)=C/C(C)C(=O)CC(CCC1CCC(OCCOCCOCCOCCOCCOCCOCCOCCOCCC=O)CC1)OC=O.
What is the InChIKey of [(7E,15E,17E,19E)-22-[6-(6-formamidohexanoyl)oxan-2-yl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]docosa-7,15,17,19-tetraen-3-yl] formate?
The InChIKey is WBUYYEQLBACLIW-VHXFJEQASA-N. The full InChI is InChI=1S/C66H111NO19/c1-52(15-9-7-10-16-53(2)66(75-6)48-60-17-13-19-65(86-60)61(71)18-11-8-12-26-67-50-69)45-54(3)63(73)49-64(74)56(5)46-55(4)62(72)47-59(85-51-70)25-22-57-20-23-58(24-21-57)84-44-43-83-42-41-82-40-39-81-38-37-80-36-35-79-34-33-78-32-31-77-30-29-76-28-14-27-68/h7,9-10,15-16,27,46,50-52,54-55,57-60,64-66,74H,8,11-14,17-26,28-45,47-49H2,1-6H3,(H,67,69)/b10-7+,15-9+,53-16+,56-46+.
What are the key properties of [(7E,15E,17E,19E)-22-[6-(6-formamidohexanoyl)oxan-2-yl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]docosa-7,15,17,19-tetraen-3-yl] formate?
[(7E,15E,17E,19E)-22-[6-(6-formamidohexanoyl)oxan-2-yl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]docosa-7,15,17,19-tetraen-3-yl] formate has a molecular weight of 1222.60 g/mol, XLogP of 8.41, 58 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(7E,15E,17E,19E)-22-[6-(6-formamidohexanoyl)oxan-2-yl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]docosa-7,15,17,19-tetraen-3-yl] formate is sourced from PubChem (CID 170144558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).