(3S,4S,6R)-6-[2-[4-[(2R,5S)-2-[2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxo-5-(propanoylamino)hexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C68H93N11O19S2 — CID 91168185

IUPAC(3S,4S,6R)-6-[2-[4-[(2R,5S)-2-[2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxo-5-(propanoylamino)hexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCC(=O)N[C@@H](C)C(=O)C[C@@H](Cc1cn(CCO[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)C2O)nn1)C(=O)NCCSSCCOC(=O)NNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(COC=O)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32
InChIInChI=1S/C68H93N11O19S2/c1-7-50(82)70-38(4)48(81)28-40(27-41-34-79(75-72-41)22-23-96-58-53(85)51(83)52(84)54(98-58)57(87)88)56(86)69-18-25-99-100-26-24-97-63(91)74-73-62(90)68(93)60-67(17-21-78-19-12-16-65(9-3,59(67)78)61(68)89)44-29-45(49(94-6)30-47(44)76(60)5)66(36-95-37-80)32-39-31-64(92,8-2)35-77(33-39)20-15-43-42-13-10-11-14-46(42)71-55(43)66/h10-14,16,29-30,34,37-40,51-54,58-61,71,83-85,89,92-93H,7-9,15,17-28,31-33,35-36H2,1-6H3,(H,69,86)(H,70,82)(H,73,90)(H,74,91)(H,87,88)/t38-,39+,40+,51-,52-,53?,54?,58+,59-,60+,61+,64-,65+,66-,67+,68-/m0/s1
InChIKeyXLRXFUPHACRNCI-XARAZLGHSA-N
MW1432.68 g/mol
LogP0.74
Rot. Bonds28

About (3S,4S,6R)-6-[2-[4-[(2R,5S)-2-[2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxo-5-(propanoylamino)hexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,4S,6R)-6-[2-[4-[(2R,5S)-2-[2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxo-5-(propanoylamino)hexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 91168185) has the molecular formula C68H93N11O19S2 and a molecular weight of 1432.68 g/mol. Its IUPAC name is (3S,4S,6R)-6-[2-[4-[(2R,5S)-2-[2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxo-5-(propanoylamino)hexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,6R)-6-[2-[4-[(2R,5S)-2-[2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxo-5-(propanoylamino)hexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID91168185
Molecular FormulaC68H93N11O19S2
Molecular Weight1432.68 g/mol
Exact Mass1431.61
IUPAC Name(3S,4S,6R)-6-[2-[4-[(2R,5S)-2-[2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxo-5-(propanoylamino)hexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCC(=O)N[C@@H](C)C(=O)C[C@@H](Cc1cn(CCO[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)C2O)nn1)C(=O)NCCSSCCOC(=O)NNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(COC=O)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32
InChIInChI=1S/C68H93N11O19S2/c1-7-50(82)70-38(4)48(81)28-40(27-41-34-79(75-72-41)22-23-96-58-53(85)51(83)52(84)54(98-58)57(87)88)56(86)69-18-25-99-100-26-24-97-63(91)74-73-62(90)68(93)60-67(17-21-78-19-12-16-65(9-3,59(67)78)61(68)89)44-29-45(49(94-6)30-47(44)76(60)5)66(36-95-37-80)32-39-31-64(92,8-2)35-77(33-39)20-15-43-42-13-10-11-14-46(42)71-55(43)66/h10-14,16,29-30,34,37-40,51-54,58-61,71,83-85,89,92-93H,7-9,15,17-28,31-33,35-36H2,1-6H3,(H,69,86)(H,70,82)(H,73,90)(H,74,91)(H,87,88)/t38-,39+,40+,51-,52-,53?,54?,58+,59-,60+,61+,64-,65+,66-,67+,68-/m0/s1
InChIKeyXLRXFUPHACRNCI-XARAZLGHSA-N
XLogP0.74
TPSA411.59 Ų
H-Bond Donors12
H-Bond Acceptors26
Rotatable Bonds28
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001432.68
LogP ≤ 50.74
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,4S,6R)-6-[2-[4-[(2R,5S)-2-[2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxo-5-(propanoylamino)hexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-[2-[4-[(2R,5S)-2-[2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxo-5-(propanoylamino)hexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4S,6R)-6-[2-[4-[(2R,5S)-2-[2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxo-5-(propanoylamino)hexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 91168185) is (3S,4S,6R)-6-[2-[4-[(2R,5S)-2-[2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxo-5-(propanoylamino)hexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4S,6R)-6-[2-[4-[(2R,5S)-2-[2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxo-5-(propanoylamino)hexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4S,6R)-6-[2-[4-[(2R,5S)-2-[2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxo-5-(propanoylamino)hexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCC(=O)N[C@@H](C)C(=O)C[C@@H](Cc1cn(CCO[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)C2O)nn1)C(=O)NCCSSCCOC(=O)NNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(COC=O)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32.
What is the InChIKey of (3S,4S,6R)-6-[2-[4-[(2R,5S)-2-[2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxo-5-(propanoylamino)hexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is XLRXFUPHACRNCI-XARAZLGHSA-N. The full InChI is InChI=1S/C68H93N11O19S2/c1-7-50(82)70-38(4)48(81)28-40(27-41-34-79(75-72-41)22-23-96-58-53(85)51(83)52(84)54(98-58)57(87)88)56(86)69-18-25-99-100-26-24-97-63(91)74-73-62(90)68(93)60-67(17-21-78-19-12-16-65(9-3,59(67)78)61(68)89)44-29-45(49(94-6)30-47(44)76(60)5)66(36-95-37-80)32-39-31-64(92,8-2)35-77(33-39)20-15-43-42-13-10-11-14-46(42)71-55(43)66/h10-14,16,29-30,34,37-40,51-54,58-61,71,83-85,89,92-93H,7-9,15,17-28,31-33,35-36H2,1-6H3,(H,69,86)(H,70,82)(H,73,90)(H,74,91)(H,87,88)/t38-,39+,40+,51-,52-,53?,54?,58+,59-,60+,61+,64-,65+,66-,67+,68-/m0/s1.
What are the key properties of (3S,4S,6R)-6-[2-[4-[(2R,5S)-2-[2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxo-5-(propanoylamino)hexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3S,4S,6R)-6-[2-[4-[(2R,5S)-2-[2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxo-5-(propanoylamino)hexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1432.68 g/mol, XLogP of 0.74, 28 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-6-[2-[4-[(2R,5S)-2-[2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxo-5-(propanoylamino)hexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91168185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).