[(2S,3S,4R,5R,6S)-3-acetyloxy-5-hydroxy-2-[[17-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-16-yl]oxy]-6-methyloxan-4-yl] acetate

C31H33N3O11 — CID 146297683

About [(2S,3S,4R,5R,6S)-3-acetyloxy-5-hydroxy-2-[[17-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-16-yl]oxy]-6-methyloxan-4-yl] acetate

[(2S,3S,4R,5R,6S)-3-acetyloxy-5-hydroxy-2-[[17-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-16-yl]oxy]-6-methyloxan-4-yl] acetate (PubChem CID 146297683) has the molecular formula C31H33N3O11 and a molecular weight of 623.62 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-3-acetyloxy-5-hydroxy-2-[[17-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-16-yl]oxy]-6-methyloxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6S)-3-acetyloxy-5-hydroxy-2-[[17-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-16-yl]oxy]-6-methyloxan-4-yl] acetate
• PubChem CID: 146297683
• Molecular Formula: C31H33N3O11
• Molecular Weight: 623.62 g/mol
• Exact Mass: 623.21
• IUPAC Name: [(2S,3S,4R,5R,6S)-3-acetyloxy-5-hydroxy-2-[[17-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-16-yl]oxy]-6-methyloxan-4-yl] acetate
• SMILES: CNCCn1c(=O)c2cc(OC)c(O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)cc2c2cnc3cc4c(cc3c21)OCO4
• InChI: InChI=1S/C31H33N3O11/c1-14-27(37)28(43-15(2)35)29(44-16(3)36)31(42-14)45-25-8-17-18(9-22(25)39-5)30(38)34(7-6-32-4)26-19-10-23-24(41-13-40-23)11-21(19)33-12-20(17)26/h8-12,14,27-29,31-32,37H,6-7,13H2,1-5H3/t14-,27+,28+,29-,31-/m0/s1
• InChIKey: FMMVUMIJIDGCIT-BFFMOTDSSA-N
• XLogP: 2.01
• TPSA: 165.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.62
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-3-acetyloxy-5-hydroxy-2-[[17-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-16-yl]oxy]-6-methyloxan-4-yl] acetate?

The IUPAC name of [(2S,3S,4R,5R,6S)-3-acetyloxy-5-hydroxy-2-[[17-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-16-yl]oxy]-6-methyloxan-4-yl] acetate (CID 146297683) is [(2S,3S,4R,5R,6S)-3-acetyloxy-5-hydroxy-2-[[17-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-16-yl]oxy]-6-methyloxan-4-yl] acetate.

What is the SMILES notation for [(2S,3S,4R,5R,6S)-3-acetyloxy-5-hydroxy-2-[[17-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-16-yl]oxy]-6-methyloxan-4-yl] acetate?

The canonical SMILES for [(2S,3S,4R,5R,6S)-3-acetyloxy-5-hydroxy-2-[[17-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-16-yl]oxy]-6-methyloxan-4-yl] acetate is CNCCn1c(=O)c2cc(OC)c(O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)cc2c2cnc3cc4c(cc3c21)OCO4.

What is the InChIKey of [(2S,3S,4R,5R,6S)-3-acetyloxy-5-hydroxy-2-[[17-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-16-yl]oxy]-6-methyloxan-4-yl] acetate?

The InChIKey is FMMVUMIJIDGCIT-BFFMOTDSSA-N. The full InChI is InChI=1S/C31H33N3O11/c1-14-27(37)28(43-15(2)35)29(44-16(3)36)31(42-14)45-25-8-17-18(9-22(25)39-5)30(38)34(7-6-32-4)26-19-10-23-24(41-13-40-23)11-21(19)33-12-20(17)26/h8-12,14,27-29,31-32,37H,6-7,13H2,1-5H3/t14-,27+,28+,29-,31-/m0/s1.

What are the key properties of [(2S,3S,4R,5R,6S)-3-acetyloxy-5-hydroxy-2-[[17-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-16-yl]oxy]-6-methyloxan-4-yl] acetate?

[(2S,3S,4R,5R,6S)-3-acetyloxy-5-hydroxy-2-[[17-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-16-yl]oxy]-6-methyloxan-4-yl] acetate has a molecular weight of 623.62 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6S)-3-acetyloxy-5-hydroxy-2-[[17-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-16-yl]oxy]-6-methyloxan-4-yl] acetate is sourced from PubChem (CID 146297683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).