ethyl (1Z,4R,6R,18S,24S)-31-formyl-24-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-4,18,27-tris(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(15),8,10,13,21(32),22(26),27,30-nonaene-30-carboxylate

C47H58N2O12 — CID 162838389

IUPACethyl (1Z,4R,6R,18S,24S)-31-formyl-24-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-4,18,27-tris(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(15),8,10,13,21(32),22(26),27,30-nonaene-30-carboxylate
SMILESCCOC(=O)C1=C(C=O)/C2=C3\C[C@H](CO)C(=O)[C@H](C3)c3cc4cc[nH]c4cc3CC[C@@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@](C)(O)C1CCN(CCCOC)CC1)C4
InChIInChI=1S/C47H58N2O12/c1-4-58-46(55)45-35(23-52)39-29-16-30(22-51)41(54)33(18-29)32-17-28-8-11-48-37(28)19-27(32)7-6-26(21-50)25-59-43-34-20-38(60-42(34)36(24-53)44(61-45)40(39)43)47(2,56)31-9-13-49(14-10-31)12-5-15-57-3/h8,11,17,19,23,26,30-31,33,38,48,50-51,53,56H,4-7,9-10,12-16,18,20-22,24-25H2,1-3H3/b39-29-/t26-,30+,33+,38-,47+/m0/s1
InChIKeyXIIJBGUNONECEM-JUGACCFBSA-N
MW842.98 g/mol
LogP4.31
Rot. Bonds12

About ethyl (1Z,4R,6R,18S,24S)-31-formyl-24-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-4,18,27-tris(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(15),8,10,13,21(32),22(26),27,30-nonaene-30-carboxylate

ethyl (1Z,4R,6R,18S,24S)-31-formyl-24-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-4,18,27-tris(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(15),8,10,13,21(32),22(26),27,30-nonaene-30-carboxylate (PubChem CID 162838389) has the molecular formula C47H58N2O12 and a molecular weight of 842.98 g/mol. Its IUPAC name is ethyl (1Z,4R,6R,18S,24S)-31-formyl-24-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-4,18,27-tris(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(15),8,10,13,21(32),22(26),27,30-nonaene-30-carboxylate.

Molecular Properties

Compound Nameethyl (1Z,4R,6R,18S,24S)-31-formyl-24-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-4,18,27-tris(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(15),8,10,13,21(32),22(26),27,30-nonaene-30-carboxylate
PubChem CID162838389
Molecular FormulaC47H58N2O12
Molecular Weight842.98 g/mol
Exact Mass842.40
IUPAC Nameethyl (1Z,4R,6R,18S,24S)-31-formyl-24-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-4,18,27-tris(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(15),8,10,13,21(32),22(26),27,30-nonaene-30-carboxylate
SMILESCCOC(=O)C1=C(C=O)/C2=C3\C[C@H](CO)C(=O)[C@H](C3)c3cc4cc[nH]c4cc3CC[C@@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@](C)(O)C1CCN(CCCOC)CC1)C4
InChIInChI=1S/C47H58N2O12/c1-4-58-46(55)45-35(23-52)39-29-16-30(22-51)41(54)33(18-29)32-17-28-8-11-48-37(28)19-27(32)7-6-26(21-50)25-59-43-34-20-38(60-42(34)36(24-53)44(61-45)40(39)43)47(2,56)31-9-13-49(14-10-31)12-5-15-57-3/h8,11,17,19,23,26,30-31,33,38,48,50-51,53,56H,4-7,9-10,12-16,18,20-22,24-25H2,1-3H3/b39-29-/t26-,30+,33+,38-,47+/m0/s1
InChIKeyXIIJBGUNONECEM-JUGACCFBSA-N
XLogP4.31
TPSA197.31 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.98
LogP ≤ 54.31
H-Bond Donors ≤ 55
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 (1Z,4R,6R,18S,24S)-31-formyl-24-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-4,18,27-tris(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(15),8,10,13,21(32),22(26),27,30-nonaene-30-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1Z,4R,6R,18S,24S)-31-formyl-24-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-4,18,27-tris(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(15),8,10,13,21(32),22(26),27,30-nonaene-30-carboxylate?
The IUPAC name of ethyl (1Z,4R,6R,18S,24S)-31-formyl-24-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-4,18,27-tris(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(15),8,10,13,21(32),22(26),27,30-nonaene-30-carboxylate (CID 162838389) is ethyl (1Z,4R,6R,18S,24S)-31-formyl-24-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-4,18,27-tris(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(15),8,10,13,21(32),22(26),27,30-nonaene-30-carboxylate.
What is the SMILES notation for ethyl (1Z,4R,6R,18S,24S)-31-formyl-24-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-4,18,27-tris(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(15),8,10,13,21(32),22(26),27,30-nonaene-30-carboxylate?
The canonical SMILES for ethyl (1Z,4R,6R,18S,24S)-31-formyl-24-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-4,18,27-tris(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(15),8,10,13,21(32),22(26),27,30-nonaene-30-carboxylate is CCOC(=O)C1=C(C=O)/C2=C3\C[C@H](CO)C(=O)[C@H](C3)c3cc4cc[nH]c4cc3CC[C@@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@](C)(O)C1CCN(CCCOC)CC1)C4.
What is the InChIKey of ethyl (1Z,4R,6R,18S,24S)-31-formyl-24-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-4,18,27-tris(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(15),8,10,13,21(32),22(26),27,30-nonaene-30-carboxylate?
The InChIKey is XIIJBGUNONECEM-JUGACCFBSA-N. The full InChI is InChI=1S/C47H58N2O12/c1-4-58-46(55)45-35(23-52)39-29-16-30(22-51)41(54)33(18-29)32-17-28-8-11-48-37(28)19-27(32)7-6-26(21-50)25-59-43-34-20-38(60-42(34)36(24-53)44(61-45)40(39)43)47(2,56)31-9-13-49(14-10-31)12-5-15-57-3/h8,11,17,19,23,26,30-31,33,38,48,50-51,53,56H,4-7,9-10,12-16,18,20-22,24-25H2,1-3H3/b39-29-/t26-,30+,33+,38-,47+/m0/s1.
What are the key properties of ethyl (1Z,4R,6R,18S,24S)-31-formyl-24-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-4,18,27-tris(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(15),8,10,13,21(32),22(26),27,30-nonaene-30-carboxylate?
ethyl (1Z,4R,6R,18S,24S)-31-formyl-24-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-4,18,27-tris(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(15),8,10,13,21(32),22(26),27,30-nonaene-30-carboxylate has a molecular weight of 842.98 g/mol, XLogP of 4.31, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1Z,4R,6R,18S,24S)-31-formyl-24-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-4,18,27-tris(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(15),8,10,13,21(32),22(26),27,30-nonaene-30-carboxylate is sourced from PubChem (CID 162838389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).