(4S)-5-[[(2R,3R,4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-methylhexanoyl]amino]pentanoic acid

C67H95N9O24S2 — CID 173476868

IUPAC(4S)-5-[[(2R,3R,4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-methylhexanoyl]amino]pentanoic acid
SMILESCC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@](O)(C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIInChI=1S/C67H95N9O24S2/c1-7-63(96)26-34-27-66(61(94)99-6,52-36(16-20-75(28-34)32-63)35-12-9-10-13-39(35)68-52)38-24-37-42(25-45(38)98-5)74(4)58-65(37)18-21-76-19-11-17-64(8-2,57(65)76)59(92)67(58,97)60(93)72-73-62(95)100-22-23-101-102-31-41(56(90)91)70-55(89)47(51(86)50(85)44(80)30-78)71-54(88)40(14-15-46(81)82)69-53(87)33(3)48(83)49(84)43(79)29-77/h9-13,17,24-25,33-34,40-41,43-44,47-51,57-59,68,77-80,83-86,92,96-97H,7-8,14-16,18-23,26-32H2,1-6H3,(H,69,87)(H,70,89)(H,71,88)(H,72,93)(H,73,95)(H,81,82)(H,90,91)/t33-,34-,40+,41+,43-,44-,47-,48-,49-,50-,51-,57+,58-,59-,63+,64-,65-,66+,67-/m1/s1
InChIKeyZKBCNQTYKZGLQI-UGHPMYSHSA-N
MW1474.67 g/mol
LogP-3.42
Rot. Bonds30

About (4S)-5-[[(2R,3R,4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-methylhexanoyl]amino]pentanoic acid

(4S)-5-[[(2R,3R,4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-methylhexanoyl]amino]pentanoic acid (PubChem CID 173476868) has the molecular formula C67H95N9O24S2 and a molecular weight of 1474.67 g/mol. Its IUPAC name is (4S)-5-[[(2R,3R,4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-methylhexanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2R,3R,4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-methylhexanoyl]amino]pentanoic acid
PubChem CID173476868
Molecular FormulaC67H95N9O24S2
Molecular Weight1474.67 g/mol
Exact Mass1473.59
IUPAC Name(4S)-5-[[(2R,3R,4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-methylhexanoyl]amino]pentanoic acid
SMILESCC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@](O)(C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIInChI=1S/C67H95N9O24S2/c1-7-63(96)26-34-27-66(61(94)99-6,52-36(16-20-75(28-34)32-63)35-12-9-10-13-39(35)68-52)38-24-37-42(25-45(38)98-5)74(4)58-65(37)18-21-76-19-11-17-64(8-2,57(65)76)59(92)67(58,97)60(93)72-73-62(95)100-22-23-101-102-31-41(56(90)91)70-55(89)47(51(86)50(85)44(80)30-78)71-54(88)40(14-15-46(81)82)69-53(87)33(3)48(83)49(84)43(79)29-77/h9-13,17,24-25,33-34,40-41,43-44,47-51,57-59,68,77-80,83-86,92,96-97H,7-8,14-16,18-23,26-32H2,1-6H3,(H,69,87)(H,70,89)(H,71,88)(H,72,93)(H,73,95)(H,81,82)(H,90,91)/t33-,34-,40+,41+,43-,44-,47-,48-,49-,50-,51-,57+,58-,59-,63+,64-,65-,66+,67-/m1/s1
InChIKeyZKBCNQTYKZGLQI-UGHPMYSHSA-N
XLogP-3.42
TPSA512.90 Ų
H-Bond Donors19
H-Bond Acceptors27
Rotatable Bonds30
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001474.67
LogP ≤ 5-3.42
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'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 (4S)-5-[[(2R,3R,4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-methylhexanoyl]amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2R,3R,4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-methylhexanoyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-[[(2R,3R,4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-methylhexanoyl]amino]pentanoic acid (CID 173476868) is (4S)-5-[[(2R,3R,4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-methylhexanoyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-[[(2R,3R,4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-methylhexanoyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-[[(2R,3R,4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-methylhexanoyl]amino]pentanoic acid is CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@](O)(C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.
What is the InChIKey of (4S)-5-[[(2R,3R,4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-methylhexanoyl]amino]pentanoic acid?
The InChIKey is ZKBCNQTYKZGLQI-UGHPMYSHSA-N. The full InChI is InChI=1S/C67H95N9O24S2/c1-7-63(96)26-34-27-66(61(94)99-6,52-36(16-20-75(28-34)32-63)35-12-9-10-13-39(35)68-52)38-24-37-42(25-45(38)98-5)74(4)58-65(37)18-21-76-19-11-17-64(8-2,57(65)76)59(92)67(58,97)60(93)72-73-62(95)100-22-23-101-102-31-41(56(90)91)70-55(89)47(51(86)50(85)44(80)30-78)71-54(88)40(14-15-46(81)82)69-53(87)33(3)48(83)49(84)43(79)29-77/h9-13,17,24-25,33-34,40-41,43-44,47-51,57-59,68,77-80,83-86,92,96-97H,7-8,14-16,18-23,26-32H2,1-6H3,(H,69,87)(H,70,89)(H,71,88)(H,72,93)(H,73,95)(H,81,82)(H,90,91)/t33-,34-,40+,41+,43-,44-,47-,48-,49-,50-,51-,57+,58-,59-,63+,64-,65-,66+,67-/m1/s1.
What are the key properties of (4S)-5-[[(2R,3R,4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-methylhexanoyl]amino]pentanoic acid?
(4S)-5-[[(2R,3R,4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-methylhexanoyl]amino]pentanoic acid has a molecular weight of 1474.67 g/mol, XLogP of -3.42, 30 rotatable bonds, 19 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2R,3R,4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-methylhexanoyl]amino]pentanoic acid is sourced from PubChem (CID 173476868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).