16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methylacetamide

C46H44N6O11 — CID 159198904

About 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methylacetamide

16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methylacetamide (PubChem CID 159198904) has the molecular formula C46H44N6O11 and a molecular weight of 856.89 g/mol. Its IUPAC name is 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methylacetamide
• PubChem CID: 159198904
• Molecular Formula: C46H44N6O11
• Molecular Weight: 856.89 g/mol
• Exact Mass: 856.31
• IUPAC Name: 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methylacetamide
• SMILES: CC(=O)N(C)CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CNCCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4
• InChI: InChI=1S/C24H23N3O6.C22H21N3O5/c1-13(30)26(2)3-4-27-23-18-7-21-22(33-12-32-21)8-20(18)25-9-19(23)16-5-14(10-28)15(11-29)6-17(16)24(27)31;1-23-2-3-25-21-16-6-19-20(30-11-29-19)7-18(16)24-8-17(21)14-4-12(9-26)13(10-27)5-15(14)22(25)28/h5-9,28-29H,3-4,10-12H2,1-2H3;4-8,23,26-27H,2-3,9-11H2,1H3
• InChIKey: KPAHPAJLXSEUSK-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 219.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.89
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methylacetamide?

The IUPAC name of 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methylacetamide (CID 159198904) is 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methylacetamide.

What is the SMILES notation for 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methylacetamide?

The canonical SMILES for 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methylacetamide is CC(=O)N(C)CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CNCCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.

What is the InChIKey of 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methylacetamide?

The InChIKey is KPAHPAJLXSEUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6.C22H21N3O5/c1-13(30)26(2)3-4-27-23-18-7-21-22(33-12-32-21)8-20(18)25-9-19(23)16-5-14(10-28)15(11-29)6-17(16)24(27)31;1-23-2-3-25-21-16-6-19-20(30-11-29-19)7-18(16)24-8-17(21)14-4-12(9-26)13(10-27)5-15(14)22(25)28/h5-9,28-29H,3-4,10-12H2,1-2H3;4-8,23,26-27H,2-3,9-11H2,1H3.

What are the key properties of 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methylacetamide?

16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methylacetamide has a molecular weight of 856.89 g/mol, XLogP of 3.53, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methylacetamide is sourced from PubChem (CID 159198904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).