[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[16-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-17-yl]oxy]oxan-2-yl]methyl acetate

C35H37N3O14 — CID 146297625

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[16-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-17-yl]oxy]oxan-2-yl]methyl acetate
SMILESCNCCn1c(=O)c2cc(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C35H37N3O14/c1-16(39)45-14-29-31(48-17(2)40)32(49-18(3)41)33(50-19(4)42)35(52-29)51-28-10-21-20(9-25(28)44-6)23-13-37-24-12-27-26(46-15-47-27)11-22(24)30(23)38(34(21)43)8-7-36-5/h9-13,29,31-33,35-36H,7-8,14-15H2,1-6H3/t29-,31+,32+,33-,35-/m1/s1
InChIKeyYFIOGTZUWFGFOE-FGTIGEETSA-N
MW723.69 g/mol
LogP2.12
Rot. Bonds11

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[16-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-17-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[16-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-17-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 146297625) has the molecular formula C35H37N3O14 and a molecular weight of 723.69 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[16-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-17-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[16-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-17-yl]oxy]oxan-2-yl]methyl acetate
PubChem CID146297625
Molecular FormulaC35H37N3O14
Molecular Weight723.69 g/mol
Exact Mass723.23
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[16-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-17-yl]oxy]oxan-2-yl]methyl acetate
SMILESCNCCn1c(=O)c2cc(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C35H37N3O14/c1-16(39)45-14-29-31(48-17(2)40)32(49-18(3)41)33(50-19(4)42)35(52-29)51-28-10-21-20(9-25(28)44-6)23-13-37-24-12-27-26(46-15-47-27)11-22(24)30(23)38(34(21)43)8-7-36-5/h9-13,29,31-33,35-36H,7-8,14-15H2,1-6H3/t29-,31+,32+,33-,35-/m1/s1
InChIKeyYFIOGTZUWFGFOE-FGTIGEETSA-N
XLogP2.12
TPSA198.27 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.69
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[16-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-17-yl]oxy]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[16-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-17-yl]oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[16-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-17-yl]oxy]oxan-2-yl]methyl acetate (CID 146297625) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[16-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-17-yl]oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[16-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-17-yl]oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[16-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-17-yl]oxy]oxan-2-yl]methyl acetate is CNCCn1c(=O)c2cc(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[16-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-17-yl]oxy]oxan-2-yl]methyl acetate?
The InChIKey is YFIOGTZUWFGFOE-FGTIGEETSA-N. The full InChI is InChI=1S/C35H37N3O14/c1-16(39)45-14-29-31(48-17(2)40)32(49-18(3)41)33(50-19(4)42)35(52-29)51-28-10-21-20(9-25(28)44-6)23-13-37-24-12-27-26(46-15-47-27)11-22(24)30(23)38(34(21)43)8-7-36-5/h9-13,29,31-33,35-36H,7-8,14-15H2,1-6H3/t29-,31+,32+,33-,35-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[16-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-17-yl]oxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[16-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-17-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 723.69 g/mol, XLogP of 2.12, 11 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[16-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-17-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 146297625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).