methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl)oxy]oxane-2-carboxylate

C30H35N3O10 — CID 71749199

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl)oxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cnc3c(c2)Cc2ccccc2C2CN(C)CCN32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H35N3O10/c1-16(34)39-24-25(40-17(2)35)27(41-18(3)36)30(43-26(24)29(37)38-5)42-21-13-20-12-19-8-6-7-9-22(19)23-15-32(4)10-11-33(23)28(20)31-14-21/h6-9,13-14,23-27,30H,10-12,15H2,1-5H3/t23?,24-,25-,26-,27+,30+/m0/s1
InChIKeyQGEFHCWNPPXYSE-KIQNLSDMSA-N
MW597.62 g/mol
LogP1.55
Rot. Bonds6

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl)oxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl)oxy]oxane-2-carboxylate (PubChem CID 71749199) has the molecular formula C30H35N3O10 and a molecular weight of 597.62 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl)oxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl)oxy]oxane-2-carboxylate
PubChem CID71749199
Molecular FormulaC30H35N3O10
Molecular Weight597.62 g/mol
Exact Mass597.23
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl)oxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cnc3c(c2)Cc2ccccc2C2CN(C)CCN32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H35N3O10/c1-16(34)39-24-25(40-17(2)35)27(41-18(3)36)30(43-26(24)29(37)38-5)42-21-13-20-12-19-8-6-7-9-22(19)23-15-32(4)10-11-33(23)28(20)31-14-21/h6-9,13-14,23-27,30H,10-12,15H2,1-5H3/t23?,24-,25-,26-,27+,30+/m0/s1
InChIKeyQGEFHCWNPPXYSE-KIQNLSDMSA-N
XLogP1.55
TPSA143.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.62
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl)oxy]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl)oxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl)oxy]oxane-2-carboxylate (CID 71749199) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl)oxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl)oxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl)oxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2cnc3c(c2)Cc2ccccc2C2CN(C)CCN32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl)oxy]oxane-2-carboxylate?
The InChIKey is QGEFHCWNPPXYSE-KIQNLSDMSA-N. The full InChI is InChI=1S/C30H35N3O10/c1-16(34)39-24-25(40-17(2)35)27(41-18(3)36)30(43-26(24)29(37)38-5)42-21-13-20-12-19-8-6-7-9-22(19)23-15-32(4)10-11-33(23)28(20)31-14-21/h6-9,13-14,23-27,30H,10-12,15H2,1-5H3/t23?,24-,25-,26-,27+,30+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl)oxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl)oxy]oxane-2-carboxylate has a molecular weight of 597.62 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl)oxy]oxane-2-carboxylate is sourced from PubChem (CID 71749199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).