(4S)-5-[[(2S,3R)-1-[[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[acetyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-6-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid

C110H161N21O49S4 — CID 52945433

About (4S)-5-[[(2S,3R)-1-[[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[acetyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-6-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S,3R)-1-[[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[acetyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-6-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 52945433) has the molecular formula C110H161N21O49S4 and a molecular weight of 2689.86 g/mol. Its IUPAC name is (4S)-5-[[(2S,3R)-1-[[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[acetyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-6-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S,3R)-1-[[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[acetyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-6-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 52945433
• Molecular Formula: C110H161N21O49S4
• Molecular Weight: 2689.86 g/mol
• Exact Mass: 2687.96
• IUPAC Name: (4S)-5-[[(2S,3R)-1-[[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[acetyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-6-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](CS)C(=O)N(C(C)=O)[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
• InChI: InChI=1S/C110H161N21O49S4/c1-47(135)82(129-97(164)56(20-24-77(145)146)123-101(168)60(38-79(149)150)119-75(143)41-116-73(141)27-32-183-108-91(160)88(157)85(154)69(44-133)179-108)104(171)118-40-62(127-105(172)83(48(2)136)130-98(165)57(21-25-78(147)148)124-102(169)61(39-80(151)152)120-76(144)42-117-74(142)28-33-184-109-92(161)89(158)86(155)70(45-134)180-109)103(170)126-59(37-71(111)139)100(167)122-55(17-13-30-115-110(112)113)95(162)125-58(34-50-14-9-8-10-15-50)99(166)121-54(16-11-12-29-114-72(140)26-31-182-107-90(159)87(156)84(153)68(43-132)178-107)96(163)128-63(46-181)106(173)131(49(3)137)64-22-18-51-35-67(175-5)93(176-6)94(177-7)81(51)52-19-23-66(174-4)65(138)36-53(52)64/h8-10,14-15,19,23,35-36,47-48,54-64,68-70,82-92,107-109,132-136,153-161,181H,11-13,16-18,20-22,24-34,37-46H2,1-7H3,(H2,111,139)(H,114,140)(H,116,141)(H,117,142)(H,118,171)(H,119,143)(H,120,144)(H,121,166)(H,122,167)(H,123,168)(H,124,169)(H,125,162)(H,126,170)(H,127,172)(H,128,163)(H,129,164)(H,130,165)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H4,112,113,115)/t47-,48-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,68-,69-,70-,82+,83+,84+,85+,86+,87+,88+,89+,90-,91-,92-,107+,108+,109+/m1/s1
• InChIKey: NZUZEKVVLFISHL-SGWADJGYSA-N
• XLogP: -14.92
• TPSA: 1122.07 Ų
• H-Bond Donors: 39
• H-Bond Acceptors: 50
• Rotatable Bonds: 76
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2689.86
LogP ≤ 5	-14.92
H-Bond Donors ≤ 5	39
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S,3R)-1-[[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[acetyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-6-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S,3R)-1-[[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[acetyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-6-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid (CID 52945433) is (4S)-5-[[(2S,3R)-1-[[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[acetyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-6-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S,3R)-1-[[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[acetyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-6-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S,3R)-1-[[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[acetyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-6-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](CS)C(=O)N(C(C)=O)[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21.

What is the InChIKey of (4S)-5-[[(2S,3R)-1-[[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[acetyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-6-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is NZUZEKVVLFISHL-SGWADJGYSA-N. The full InChI is InChI=1S/C110H161N21O49S4/c1-47(135)82(129-97(164)56(20-24-77(145)146)123-101(168)60(38-79(149)150)119-75(143)41-116-73(141)27-32-183-108-91(160)88(157)85(154)69(44-133)179-108)104(171)118-40-62(127-105(172)83(48(2)136)130-98(165)57(21-25-78(147)148)124-102(169)61(39-80(151)152)120-76(144)42-117-74(142)28-33-184-109-92(161)89(158)86(155)70(45-134)180-109)103(170)126-59(37-71(111)139)100(167)122-55(17-13-30-115-110(112)113)95(162)125-58(34-50-14-9-8-10-15-50)99(166)121-54(16-11-12-29-114-72(140)26-31-182-107-90(159)87(156)84(153)68(43-132)178-107)96(163)128-63(46-181)106(173)131(49(3)137)64-22-18-51-35-67(175-5)93(176-6)94(177-7)81(51)52-19-23-66(174-4)65(138)36-53(52)64/h8-10,14-15,19,23,35-36,47-48,54-64,68-70,82-92,107-109,132-136,153-161,181H,11-13,16-18,20-22,24-34,37-46H2,1-7H3,(H2,111,139)(H,114,140)(H,116,141)(H,117,142)(H,118,171)(H,119,143)(H,120,144)(H,121,166)(H,122,167)(H,123,168)(H,124,169)(H,125,162)(H,126,170)(H,127,172)(H,128,163)(H,129,164)(H,130,165)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H4,112,113,115)/t47-,48-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,68-,69-,70-,82+,83+,84+,85+,86+,87+,88+,89+,90-,91-,92-,107+,108+,109+/m1/s1.

What are the key properties of (4S)-5-[[(2S,3R)-1-[[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[acetyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-6-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S,3R)-1-[[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[acetyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-6-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 2689.86 g/mol, XLogP of -14.92, 76 rotatable bonds, 39 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S,3R)-1-[[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[acetyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-6-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[[2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 52945433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).