[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-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

C33H35N3O13 — CID 146297624

IUPAC[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-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]3O)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C33H35N3O13/c1-15(37)43-13-27-30(46-16(2)38)31(47-17(3)39)29(40)33(49-27)48-26-9-19-18(8-23(26)42-5)21-12-35-22-11-25-24(44-14-45-25)10-20(22)28(21)36(32(19)41)7-6-34-4/h8-12,27,29-31,33-34,40H,6-7,13-14H2,1-5H3/t27-,29-,30+,31-,33-/m1/s1
InChIKeyHKYIMFUNIICIMV-FLIKSIBWSA-N
MW681.65 g/mol
LogP1.55
Rot. Bonds10

About [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-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,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-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 146297624) has the molecular formula C33H35N3O13 and a molecular weight of 681.65 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-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,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-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 CID146297624
Molecular FormulaC33H35N3O13
Molecular Weight681.65 g/mol
Exact Mass681.22
IUPAC Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-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]3O)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C33H35N3O13/c1-15(37)43-13-27-30(46-16(2)38)31(47-17(3)39)29(40)33(49-27)48-26-9-19-18(8-23(26)42-5)21-12-35-22-11-25-24(44-14-45-25)10-20(22)28(21)36(32(19)41)7-6-34-4/h8-12,27,29-31,33-34,40H,6-7,13-14H2,1-5H3/t27-,29-,30+,31-,33-/m1/s1
InChIKeyHKYIMFUNIICIMV-FLIKSIBWSA-N
XLogP1.55
TPSA192.20 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.65
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-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,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-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,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-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 146297624) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-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,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-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,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-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]3O)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-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 HKYIMFUNIICIMV-FLIKSIBWSA-N. The full InChI is InChI=1S/C33H35N3O13/c1-15(37)43-13-27-30(46-16(2)38)31(47-17(3)39)29(40)33(49-27)48-26-9-19-18(8-23(26)42-5)21-12-35-22-11-25-24(44-14-45-25)10-20(22)28(21)36(32(19)41)7-6-34-4/h8-12,27,29-31,33-34,40H,6-7,13-14H2,1-5H3/t27-,29-,30+,31-,33-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-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,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-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 681.65 g/mol, XLogP of 1.55, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-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 146297624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).