ethyl 24-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-31-formyl-18,27-bis(hydroxymethyl)-5-oxo-20,25,29-trioxa-12-azaheptacyclo[19.10.1.12,6.07,15.09,13.022,26.028,32]tritriaconta-1,7,9,12,14,21(32),22(26),27,30-nonaene-30-carboxylate

C48H60N2O11 — CID 163181727

IUPACethyl 24-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-31-formyl-18,27-bis(hydroxymethyl)-5-oxo-20,25,29-trioxa-12-azaheptacyclo[19.10.1.12,6.07,15.09,13.022,26.028,32]tritriaconta-1,7,9,12,14,21(32),22(26),27,30-nonaene-30-carboxylate
SMILESCCOC(=O)C1=C(C=O)C2=C3CCC(=O)C(C3)c3cc4c(cc3CCC(CO)COc3c5c(c(CO)c(c32)O1)OC(C(C)(O)C1CCN(CCCOC)C(CC)C1)C5)=NCC=4
InChIInChI=1S/C48H60N2O11/c1-5-32-21-31(13-16-50(32)15-7-17-57-4)48(3,56)40-22-35-43(60-40)37(25-53)45-42-41(36(24-52)46(61-45)47(55)58-6-2)30-10-11-39(54)34(19-30)33-18-29-12-14-49-38(29)20-28(33)9-8-27(23-51)26-59-44(35)42/h12,18,20,24,27,31-32,34,40,51,53,56H,5-11,13-17,19,21-23,25-26H2,1-4H3
InChIKeyZJKKOEQQHFGIKV-UHFFFAOYSA-N
MW841.01 g/mol
LogP3.81
Rot. Bonds12

About ethyl 24-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-31-formyl-18,27-bis(hydroxymethyl)-5-oxo-20,25,29-trioxa-12-azaheptacyclo[19.10.1.12,6.07,15.09,13.022,26.028,32]tritriaconta-1,7,9,12,14,21(32),22(26),27,30-nonaene-30-carboxylate

ethyl 24-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-31-formyl-18,27-bis(hydroxymethyl)-5-oxo-20,25,29-trioxa-12-azaheptacyclo[19.10.1.12,6.07,15.09,13.022,26.028,32]tritriaconta-1,7,9,12,14,21(32),22(26),27,30-nonaene-30-carboxylate (PubChem CID 163181727) has the molecular formula C48H60N2O11 and a molecular weight of 841.01 g/mol. Its IUPAC name is ethyl 24-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-31-formyl-18,27-bis(hydroxymethyl)-5-oxo-20,25,29-trioxa-12-azaheptacyclo[19.10.1.12,6.07,15.09,13.022,26.028,32]tritriaconta-1,7,9,12,14,21(32),22(26),27,30-nonaene-30-carboxylate.

Molecular Properties

Compound Nameethyl 24-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-31-formyl-18,27-bis(hydroxymethyl)-5-oxo-20,25,29-trioxa-12-azaheptacyclo[19.10.1.12,6.07,15.09,13.022,26.028,32]tritriaconta-1,7,9,12,14,21(32),22(26),27,30-nonaene-30-carboxylate
PubChem CID163181727
Molecular FormulaC48H60N2O11
Molecular Weight841.01 g/mol
Exact Mass840.42
IUPAC Nameethyl 24-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-31-formyl-18,27-bis(hydroxymethyl)-5-oxo-20,25,29-trioxa-12-azaheptacyclo[19.10.1.12,6.07,15.09,13.022,26.028,32]tritriaconta-1,7,9,12,14,21(32),22(26),27,30-nonaene-30-carboxylate
SMILESCCOC(=O)C1=C(C=O)C2=C3CCC(=O)C(C3)c3cc4c(cc3CCC(CO)COc3c5c(c(CO)c(c32)O1)OC(C(C)(O)C1CCN(CCCOC)C(CC)C1)C5)=NCC=4
InChIInChI=1S/C48H60N2O11/c1-5-32-21-31(13-16-50(32)15-7-17-57-4)48(3,56)40-22-35-43(60-40)37(25-53)45-42-41(36(24-52)46(61-45)47(55)58-6-2)30-10-11-39(54)34(19-30)33-18-29-12-14-49-38(29)20-28(33)9-8-27(23-51)26-59-44(35)42/h12,18,20,24,27,31-32,34,40,51,53,56H,5-11,13-17,19,21-23,25-26H2,1-4H3
InChIKeyZJKKOEQQHFGIKV-UHFFFAOYSA-N
XLogP3.81
TPSA173.65 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.01
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethyl 24-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-31-formyl-18,27-bis(hydroxymethyl)-5-oxo-20,25,29-trioxa-12-azaheptacyclo[19.10.1.12,6.07,15.09,13.022,26.028,32]tritriaconta-1,7,9,12,14,21(32),22(26),27,30-nonaene-30-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 24-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-31-formyl-18,27-bis(hydroxymethyl)-5-oxo-20,25,29-trioxa-12-azaheptacyclo[19.10.1.12,6.07,15.09,13.022,26.028,32]tritriaconta-1,7,9,12,14,21(32),22(26),27,30-nonaene-30-carboxylate?
The IUPAC name of ethyl 24-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-31-formyl-18,27-bis(hydroxymethyl)-5-oxo-20,25,29-trioxa-12-azaheptacyclo[19.10.1.12,6.07,15.09,13.022,26.028,32]tritriaconta-1,7,9,12,14,21(32),22(26),27,30-nonaene-30-carboxylate (CID 163181727) is ethyl 24-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-31-formyl-18,27-bis(hydroxymethyl)-5-oxo-20,25,29-trioxa-12-azaheptacyclo[19.10.1.12,6.07,15.09,13.022,26.028,32]tritriaconta-1,7,9,12,14,21(32),22(26),27,30-nonaene-30-carboxylate.
What is the SMILES notation for ethyl 24-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-31-formyl-18,27-bis(hydroxymethyl)-5-oxo-20,25,29-trioxa-12-azaheptacyclo[19.10.1.12,6.07,15.09,13.022,26.028,32]tritriaconta-1,7,9,12,14,21(32),22(26),27,30-nonaene-30-carboxylate?
The canonical SMILES for ethyl 24-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-31-formyl-18,27-bis(hydroxymethyl)-5-oxo-20,25,29-trioxa-12-azaheptacyclo[19.10.1.12,6.07,15.09,13.022,26.028,32]tritriaconta-1,7,9,12,14,21(32),22(26),27,30-nonaene-30-carboxylate is CCOC(=O)C1=C(C=O)C2=C3CCC(=O)C(C3)c3cc4c(cc3CCC(CO)COc3c5c(c(CO)c(c32)O1)OC(C(C)(O)C1CCN(CCCOC)C(CC)C1)C5)=NCC=4.
What is the InChIKey of ethyl 24-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-31-formyl-18,27-bis(hydroxymethyl)-5-oxo-20,25,29-trioxa-12-azaheptacyclo[19.10.1.12,6.07,15.09,13.022,26.028,32]tritriaconta-1,7,9,12,14,21(32),22(26),27,30-nonaene-30-carboxylate?
The InChIKey is ZJKKOEQQHFGIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N2O11/c1-5-32-21-31(13-16-50(32)15-7-17-57-4)48(3,56)40-22-35-43(60-40)37(25-53)45-42-41(36(24-52)46(61-45)47(55)58-6-2)30-10-11-39(54)34(19-30)33-18-29-12-14-49-38(29)20-28(33)9-8-27(23-51)26-59-44(35)42/h12,18,20,24,27,31-32,34,40,51,53,56H,5-11,13-17,19,21-23,25-26H2,1-4H3.
What are the key properties of ethyl 24-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-31-formyl-18,27-bis(hydroxymethyl)-5-oxo-20,25,29-trioxa-12-azaheptacyclo[19.10.1.12,6.07,15.09,13.022,26.028,32]tritriaconta-1,7,9,12,14,21(32),22(26),27,30-nonaene-30-carboxylate?
ethyl 24-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-31-formyl-18,27-bis(hydroxymethyl)-5-oxo-20,25,29-trioxa-12-azaheptacyclo[19.10.1.12,6.07,15.09,13.022,26.028,32]tritriaconta-1,7,9,12,14,21(32),22(26),27,30-nonaene-30-carboxylate has a molecular weight of 841.01 g/mol, XLogP of 3.81, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 24-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-31-formyl-18,27-bis(hydroxymethyl)-5-oxo-20,25,29-trioxa-12-azaheptacyclo[19.10.1.12,6.07,15.09,13.022,26.028,32]tritriaconta-1,7,9,12,14,21(32),22(26),27,30-nonaene-30-carboxylate is sourced from PubChem (CID 163181727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).