ethyl 31-formyl-18,27-bis(hydroxymethyl)-24-(1-hydroxy-1-piperidin-4-ylethyl)-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

C42H48N2O10 — CID 163130996

About ethyl 31-formyl-18,27-bis(hydroxymethyl)-24-(1-hydroxy-1-piperidin-4-ylethyl)-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 31-formyl-18,27-bis(hydroxymethyl)-24-(1-hydroxy-1-piperidin-4-ylethyl)-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 163130996) has the molecular formula C42H48N2O10 and a molecular weight of 740.85 g/mol. Its IUPAC name is ethyl 31-formyl-18,27-bis(hydroxymethyl)-24-(1-hydroxy-1-piperidin-4-ylethyl)-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 Name: ethyl 31-formyl-18,27-bis(hydroxymethyl)-24-(1-hydroxy-1-piperidin-4-ylethyl)-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: 163130996
• Molecular Formula: C42H48N2O10
• Molecular Weight: 740.85 g/mol
• Exact Mass: 740.33
• IUPAC Name: ethyl 31-formyl-18,27-bis(hydroxymethyl)-24-(1-hydroxy-1-piperidin-4-ylethyl)-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
• SMILES: CCOC(=O)C1=C(C=O)C2=C3CCC(=O)C(C3)c3cc4c(cc3CCC(CO)COc3c5c(c(CO)c(c32)O1)OC(C(C)(O)C1CCNCC1)C5)=NCC=4
• InChI: InChI=1S/C42H48N2O10/c1-3-51-41(49)40-30(19-46)35-25-6-7-33(48)28(15-25)27-14-24-8-13-44-32(24)16-23(27)5-4-22(18-45)21-52-38-29-17-34(42(2,50)26-9-11-43-12-10-26)53-37(29)31(20-47)39(54-40)36(35)38/h8,14,16,19,22,26,28,34,43,45,47,50H,3-7,9-13,15,17-18,20-21H2,1-2H3
• InChIKey: GDMMHTCFJYKIIQ-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 173.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.85
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 31-formyl-18,27-bis(hydroxymethyl)-24-(1-hydroxy-1-piperidin-4-ylethyl)-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 31-formyl-18,27-bis(hydroxymethyl)-24-(1-hydroxy-1-piperidin-4-ylethyl)-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 163130996) is ethyl 31-formyl-18,27-bis(hydroxymethyl)-24-(1-hydroxy-1-piperidin-4-ylethyl)-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 31-formyl-18,27-bis(hydroxymethyl)-24-(1-hydroxy-1-piperidin-4-ylethyl)-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 31-formyl-18,27-bis(hydroxymethyl)-24-(1-hydroxy-1-piperidin-4-ylethyl)-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)C1CCNCC1)C5)=NCC=4.

What is the InChIKey of ethyl 31-formyl-18,27-bis(hydroxymethyl)-24-(1-hydroxy-1-piperidin-4-ylethyl)-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 GDMMHTCFJYKIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N2O10/c1-3-51-41(49)40-30(19-46)35-25-6-7-33(48)28(15-25)27-14-24-8-13-44-32(24)16-23(27)5-4-22(18-45)21-52-38-29-17-34(42(2,50)26-9-11-43-12-10-26)53-37(29)31(20-47)39(54-40)36(35)38/h8,14,16,19,22,26,28,34,43,45,47,50H,3-7,9-13,15,17-18,20-21H2,1-2H3.

What are the key properties of ethyl 31-formyl-18,27-bis(hydroxymethyl)-24-(1-hydroxy-1-piperidin-4-ylethyl)-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 31-formyl-18,27-bis(hydroxymethyl)-24-(1-hydroxy-1-piperidin-4-ylethyl)-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 740.85 g/mol, XLogP of 2.28, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 31-formyl-18,27-bis(hydroxymethyl)-24-(1-hydroxy-1-piperidin-4-ylethyl)-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 163130996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).