(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenoxy]sulfonyloxyphenyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C113H129N9O49S — CID 168814938

IUPAC(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenoxy]sulfonyloxyphenyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccccc5C[C@H]3C(O)N4C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(OS(=O)(=O)Oc3cc(C(=O)N(C)CCOCCOCCOCCn4cc(COCCOCCOCCOCCOCCOCCN5C(=O)C=CC5=O)nn4)ccc3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c1)N(C(=O)OCc1ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc1)C(O)[C@@H]1Cc3ccccc3CN1C2=O
InChIInChI=1S/C113H129N9O49S/c1-116(24-27-151-30-33-154-34-31-152-28-25-117-56-71(114-115-117)61-159-43-42-158-41-40-157-39-38-156-37-36-155-35-32-153-29-26-118-87(123)22-23-88(118)124)101(134)68-16-21-81(166-111-97(133)91(127)94(130)100(169-111)108(143)144)86(49-68)171-172(147,148)170-74-45-64(59-160-84-52-77-75(50-82(84)149-2)102(135)119-54-69-10-6-4-8-66(69)47-79(119)104(137)121(77)112(145)162-57-62-12-17-72(18-13-62)164-109-95(131)89(125)92(128)98(167-109)106(139)140)44-65(46-74)60-161-85-53-78-76(51-83(85)150-3)103(136)120-55-70-11-7-5-9-67(70)48-80(120)105(138)122(78)113(146)163-58-63-14-19-73(20-15-63)165-110-96(132)90(126)93(129)99(168-110)107(141)142/h4-23,44-46,49-53,56,79-80,89-100,104-105,109-111,125-133,137-138H,24-43,47-48,54-55,57-61H2,1-3H3,(H,139,140)(H,141,142)(H,143,144)/t79-,80-,89-,90-,91-,92-,93-,94-,95+,96+,97+,98-,99-,100-,104?,105?,109+,110+,111+/m0/s1
InChIKeyVVVDXXSKKKPWBB-PGWZXJIJSA-N
MW2429.36 g/mol
LogP0.40
Rot. Bonds58

About (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenoxy]sulfonyloxyphenyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenoxy]sulfonyloxyphenyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 168814938) has the molecular formula C113H129N9O49S and a molecular weight of 2429.36 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenoxy]sulfonyloxyphenyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenoxy]sulfonyloxyphenyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID168814938
Molecular FormulaC113H129N9O49S
Molecular Weight2429.36 g/mol
Exact Mass2427.76
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenoxy]sulfonyloxyphenyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccccc5C[C@H]3C(O)N4C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(OS(=O)(=O)Oc3cc(C(=O)N(C)CCOCCOCCOCCn4cc(COCCOCCOCCOCCOCCOCCN5C(=O)C=CC5=O)nn4)ccc3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c1)N(C(=O)OCc1ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc1)C(O)[C@@H]1Cc3ccccc3CN1C2=O
InChIInChI=1S/C113H129N9O49S/c1-116(24-27-151-30-33-154-34-31-152-28-25-117-56-71(114-115-117)61-159-43-42-158-41-40-157-39-38-156-37-36-155-35-32-153-29-26-118-87(123)22-23-88(118)124)101(134)68-16-21-81(166-111-97(133)91(127)94(130)100(169-111)108(143)144)86(49-68)171-172(147,148)170-74-45-64(59-160-84-52-77-75(50-82(84)149-2)102(135)119-54-69-10-6-4-8-66(69)47-79(119)104(137)121(77)112(145)162-57-62-12-17-72(18-13-62)164-109-95(131)89(125)92(128)98(167-109)106(139)140)44-65(46-74)60-161-85-53-78-76(51-83(85)150-3)103(136)120-55-70-11-7-5-9-67(70)48-80(120)105(138)122(78)113(146)163-58-63-14-19-73(20-15-63)165-110-96(132)90(126)93(129)99(168-110)107(141)142/h4-23,44-46,49-53,56,79-80,89-100,104-105,109-111,125-133,137-138H,24-43,47-48,54-55,57-61H2,1-3H3,(H,139,140)(H,141,142)(H,143,144)/t79-,80-,89-,90-,91-,92-,93-,94-,95+,96+,97+,98-,99-,100-,104?,105?,109+,110+,111+/m0/s1
InChIKeyVVVDXXSKKKPWBB-PGWZXJIJSA-N
XLogP0.40
TPSA750.50 Ų
H-Bond Donors14
H-Bond Acceptors49
Rotatable Bonds58
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002429.36
LogP ≤ 50.40
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenoxy]sulfonyloxyphenyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenoxy]sulfonyloxyphenyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenoxy]sulfonyloxyphenyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 168814938) is (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenoxy]sulfonyloxyphenyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenoxy]sulfonyloxyphenyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenoxy]sulfonyloxyphenyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccccc5C[C@H]3C(O)N4C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(OS(=O)(=O)Oc3cc(C(=O)N(C)CCOCCOCCOCCn4cc(COCCOCCOCCOCCOCCOCCN5C(=O)C=CC5=O)nn4)ccc3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c1)N(C(=O)OCc1ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc1)C(O)[C@@H]1Cc3ccccc3CN1C2=O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenoxy]sulfonyloxyphenyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is VVVDXXSKKKPWBB-PGWZXJIJSA-N. The full InChI is InChI=1S/C113H129N9O49S/c1-116(24-27-151-30-33-154-34-31-152-28-25-117-56-71(114-115-117)61-159-43-42-158-41-40-157-39-38-156-37-36-155-35-32-153-29-26-118-87(123)22-23-88(118)124)101(134)68-16-21-81(166-111-97(133)91(127)94(130)100(169-111)108(143)144)86(49-68)171-172(147,148)170-74-45-64(59-160-84-52-77-75(50-82(84)149-2)102(135)119-54-69-10-6-4-8-66(69)47-79(119)104(137)121(77)112(145)162-57-62-12-17-72(18-13-62)164-109-95(131)89(125)92(128)98(167-109)106(139)140)44-65(46-74)60-161-85-53-78-76(51-83(85)150-3)103(136)120-55-70-11-7-5-9-67(70)48-80(120)105(138)122(78)113(146)163-58-63-14-19-73(20-15-63)165-110-96(132)90(126)93(129)99(168-110)107(141)142/h4-23,44-46,49-53,56,79-80,89-100,104-105,109-111,125-133,137-138H,24-43,47-48,54-55,57-61H2,1-3H3,(H,139,140)(H,141,142)(H,143,144)/t79-,80-,89-,90-,91-,92-,93-,94-,95+,96+,97+,98-,99-,100-,104?,105?,109+,110+,111+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenoxy]sulfonyloxyphenyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenoxy]sulfonyloxyphenyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 2429.36 g/mol, XLogP of 0.40, 58 rotatable bonds, 14 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenoxy]sulfonyloxyphenyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 168814938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).