31-hydroxy-24-(2-hydroxyethyl)-17-[1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-32-methoxy-16-oxa-3-azahexacyclo[19.7.6.02,10.04,9.022,27.029,34]tetratriaconta-1(28),2(10),4,6,8,29,31,33-octaen-12-yne-15,19-dione

C45H49NO10 — CID 163101592

About 31-hydroxy-24-(2-hydroxyethyl)-17-[1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-32-methoxy-16-oxa-3-azahexacyclo[19.7.6.02,10.04,9.022,27.029,34]tetratriaconta-1(28),2(10),4,6,8,29,31,33-octaen-12-yne-15,19-dione

31-hydroxy-24-(2-hydroxyethyl)-17-[1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-32-methoxy-16-oxa-3-azahexacyclo[19.7.6.02,10.04,9.022,27.029,34]tetratriaconta-1(28),2(10),4,6,8,29,31,33-octaen-12-yne-15,19-dione (PubChem CID 163101592) has the molecular formula C45H49NO10 and a molecular weight of 763.88 g/mol. Its IUPAC name is 31-hydroxy-24-(2-hydroxyethyl)-17-[1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-32-methoxy-16-oxa-3-azahexacyclo[19.7.6.02,10.04,9.022,27.029,34]tetratriaconta-1(28),2(10),4,6,8,29,31,33-octaen-12-yne-15,19-dione.

Molecular Properties

• Compound Name: 31-hydroxy-24-(2-hydroxyethyl)-17-[1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-32-methoxy-16-oxa-3-azahexacyclo[19.7.6.02,10.04,9.022,27.029,34]tetratriaconta-1(28),2(10),4,6,8,29,31,33-octaen-12-yne-15,19-dione
• PubChem CID: 163101592
• Molecular Formula: C45H49NO10
• Molecular Weight: 763.88 g/mol
• Exact Mass: 763.34
• IUPAC Name: 31-hydroxy-24-(2-hydroxyethyl)-17-[1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-32-methoxy-16-oxa-3-azahexacyclo[19.7.6.02,10.04,9.022,27.029,34]tetratriaconta-1(28),2(10),4,6,8,29,31,33-octaen-12-yne-15,19-dione
• SMILES: COc1cc2c(cc1O)C1=CC3CCC(CCO)CC3C2CC(=O)CC(C(O)Cc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21
• InChI: InChI=1S/C45H49NO10/c1-54-41-25-35-33-22-29(49)23-43(39(51)19-27-11-13-38(50)42(20-27)55-17-16-48)56-44(53)9-5-3-7-31-30-6-2-4-8-37(30)46-45(31)36(34(35)24-40(41)52)21-28-12-10-26(14-15-47)18-32(28)33/h2,4,6,8,11,13,20-21,24-26,28,32-33,39,43,46-48,50-52H,7,9-10,12,14-19,22-23H2,1H3
• InChIKey: NAASOTSYJATKPC-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 178.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.88
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 31-hydroxy-24-(2-hydroxyethyl)-17-[1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-32-methoxy-16-oxa-3-azahexacyclo[19.7.6.02,10.04,9.022,27.029,34]tetratriaconta-1(28),2(10),4,6,8,29,31,33-octaen-12-yne-15,19-dione?

The IUPAC name of 31-hydroxy-24-(2-hydroxyethyl)-17-[1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-32-methoxy-16-oxa-3-azahexacyclo[19.7.6.02,10.04,9.022,27.029,34]tetratriaconta-1(28),2(10),4,6,8,29,31,33-octaen-12-yne-15,19-dione (CID 163101592) is 31-hydroxy-24-(2-hydroxyethyl)-17-[1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-32-methoxy-16-oxa-3-azahexacyclo[19.7.6.02,10.04,9.022,27.029,34]tetratriaconta-1(28),2(10),4,6,8,29,31,33-octaen-12-yne-15,19-dione.

What is the SMILES notation for 31-hydroxy-24-(2-hydroxyethyl)-17-[1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-32-methoxy-16-oxa-3-azahexacyclo[19.7.6.02,10.04,9.022,27.029,34]tetratriaconta-1(28),2(10),4,6,8,29,31,33-octaen-12-yne-15,19-dione?

The canonical SMILES for 31-hydroxy-24-(2-hydroxyethyl)-17-[1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-32-methoxy-16-oxa-3-azahexacyclo[19.7.6.02,10.04,9.022,27.029,34]tetratriaconta-1(28),2(10),4,6,8,29,31,33-octaen-12-yne-15,19-dione is COc1cc2c(cc1O)C1=CC3CCC(CCO)CC3C2CC(=O)CC(C(O)Cc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21.

What is the InChIKey of 31-hydroxy-24-(2-hydroxyethyl)-17-[1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-32-methoxy-16-oxa-3-azahexacyclo[19.7.6.02,10.04,9.022,27.029,34]tetratriaconta-1(28),2(10),4,6,8,29,31,33-octaen-12-yne-15,19-dione?

The InChIKey is NAASOTSYJATKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49NO10/c1-54-41-25-35-33-22-29(49)23-43(39(51)19-27-11-13-38(50)42(20-27)55-17-16-48)56-44(53)9-5-3-7-31-30-6-2-4-8-37(30)46-45(31)36(34(35)24-40(41)52)21-28-12-10-26(14-15-47)18-32(28)33/h2,4,6,8,11,13,20-21,24-26,28,32-33,39,43,46-48,50-52H,7,9-10,12,14-19,22-23H2,1H3.

What are the key properties of 31-hydroxy-24-(2-hydroxyethyl)-17-[1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-32-methoxy-16-oxa-3-azahexacyclo[19.7.6.02,10.04,9.022,27.029,34]tetratriaconta-1(28),2(10),4,6,8,29,31,33-octaen-12-yne-15,19-dione?

31-hydroxy-24-(2-hydroxyethyl)-17-[1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-32-methoxy-16-oxa-3-azahexacyclo[19.7.6.02,10.04,9.022,27.029,34]tetratriaconta-1(28),2(10),4,6,8,29,31,33-octaen-12-yne-15,19-dione has a molecular weight of 763.88 g/mol, XLogP of 5.72, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 31-hydroxy-24-(2-hydroxyethyl)-17-[1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-32-methoxy-16-oxa-3-azahexacyclo[19.7.6.02,10.04,9.022,27.029,34]tetratriaconta-1(28),2(10),4,6,8,29,31,33-octaen-12-yne-15,19-dione is sourced from PubChem (CID 163101592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).