[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate

C37H43N3O17 — CID 162647244

IUPAC[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
SMILESCC[C@@]1(OC(=O)NCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C37H43N3O17/c1-3-37(20-11-22-25-18(10-17-6-4-5-7-21(17)39-25)12-40(22)32(48)19(20)15-52-35(37)49)57-36(50)38-8-9-51-34-31(28(46)26(44)23(13-41)55-34)56-33-29(47)30(53-16(2)43)27(45)24(14-42)54-33/h4-7,10-11,23-24,26-31,33-34,41-42,44-47H,3,8-9,12-15H2,1-2H3,(H,38,50)/t23-,24-,26-,27-,28+,29-,30+,31+,33-,34-,37+/m1/s1
InChIKeyQGFBVPMWJLVHJZ-LBLSXZNGSA-N
MW801.75 g/mol
LogP-1.98
Rot. Bonds11

About [(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate

[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate (PubChem CID 162647244) has the molecular formula C37H43N3O17 and a molecular weight of 801.75 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
PubChem CID162647244
Molecular FormulaC37H43N3O17
Molecular Weight801.75 g/mol
Exact Mass801.26
IUPAC Name[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
SMILESCC[C@@]1(OC(=O)NCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C37H43N3O17/c1-3-37(20-11-22-25-18(10-17-6-4-5-7-21(17)39-25)12-40(22)32(48)19(20)15-52-35(37)49)57-36(50)38-8-9-51-34-31(28(46)26(44)23(13-41)55-34)56-33-29(47)30(53-16(2)43)27(45)24(14-42)54-33/h4-7,10-11,23-24,26-31,33-34,41-42,44-47H,3,8-9,12-15H2,1-2H3,(H,38,50)/t23-,24-,26-,27-,28+,29-,30+,31+,33-,34-,37+/m1/s1
InChIKeyQGFBVPMWJLVHJZ-LBLSXZNGSA-N
XLogP-1.98
TPSA284.12 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.75
LogP ≤ 5-1.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate (CID 162647244) is [(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate is CC[C@@]1(OC(=O)NCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
The InChIKey is QGFBVPMWJLVHJZ-LBLSXZNGSA-N. The full InChI is InChI=1S/C37H43N3O17/c1-3-37(20-11-22-25-18(10-17-6-4-5-7-21(17)39-25)12-40(22)32(48)19(20)15-52-35(37)49)57-36(50)38-8-9-51-34-31(28(46)26(44)23(13-41)55-34)56-33-29(47)30(53-16(2)43)27(45)24(14-42)54-33/h4-7,10-11,23-24,26-31,33-34,41-42,44-47H,3,8-9,12-15H2,1-2H3,(H,38,50)/t23-,24-,26-,27-,28+,29-,30+,31+,33-,34-,37+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate has a molecular weight of 801.75 g/mol, XLogP of -1.98, 11 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 162647244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).