(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]butanoic acid

C107H144N16O42S3 — CID 52943019

About (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]butanoic acid

(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]butanoic acid (PubChem CID 52943019) has the molecular formula C107H144N16O42S3 and a molecular weight of 2422.60 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]butanoic acid
• PubChem CID: 52943019
• Molecular Formula: C107H144N16O42S3
• Molecular Weight: 2422.60 g/mol
• Exact Mass: 2420.88
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]butanoic acid
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C(C)=O)C(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](C)O)CC2
• InChI: InChI=1S/C107H144N16O42S3/c1-48(2)33-60(94(148)114-66(41-81(138)139)100(154)121-70(47-166)105(159)123(52(6)129)71-27-23-56-37-74(161-8)90(162-9)91(163-10)82(56)58-26-28-73(160-7)72(131)38-59(58)71)113-97(151)63(36-55-21-24-57(130)25-22-55)117-104(158)83(51(5)128)122-101(155)67(118-93(147)50(4)110-103(157)69(44-125)120-99(153)65(40-80(136)137)116-96(150)62(35-54-19-15-12-16-20-54)112-78(133)30-32-168-107-89(145)87(143)85(141)76(46-127)165-107)42-108-92(146)49(3)109-102(156)68(43-124)119-98(152)64(39-79(134)135)115-95(149)61(34-53-17-13-11-14-18-53)111-77(132)29-31-167-106-88(144)86(142)84(140)75(45-126)164-106/h11-22,24-26,28,37-38,48-51,60-71,75-76,83-89,106-107,124-128,130,140-145,166H,23,27,29-36,39-47H2,1-10H3,(H,108,146)(H,109,156)(H,110,157)(H,111,132)(H,112,133)(H,113,151)(H,114,148)(H,115,149)(H,116,150)(H,117,158)(H,118,147)(H,119,152)(H,120,153)(H,121,154)(H,122,155)(H,134,135)(H,136,137)(H,138,139)/t49-,50-,51+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70+,71-,75+,76+,83-,84-,85-,86-,87-,88+,89+,106-,107-/m0/s1
• InChIKey: HGMUEXROTQHWQN-AAGVBXOJSA-N
• XLogP: -8.90
• TPSA: 900.99 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 42
• Rotatable Bonds: 63
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2422.60
LogP ≤ 5	-8.90
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]butanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]butanoic acid (CID 52943019) is (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]butanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]butanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]butanoic acid is COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C(C)=O)C(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](C)O)CC2.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]butanoic acid?

The InChIKey is HGMUEXROTQHWQN-AAGVBXOJSA-N. The full InChI is InChI=1S/C107H144N16O42S3/c1-48(2)33-60(94(148)114-66(41-81(138)139)100(154)121-70(47-166)105(159)123(52(6)129)71-27-23-56-37-74(161-8)90(162-9)91(163-10)82(56)58-26-28-73(160-7)72(131)38-59(58)71)113-97(151)63(36-55-21-24-57(130)25-22-55)117-104(158)83(51(5)128)122-101(155)67(118-93(147)50(4)110-103(157)69(44-125)120-99(153)65(40-80(136)137)116-96(150)62(35-54-19-15-12-16-20-54)112-78(133)30-32-168-107-89(145)87(143)85(141)76(46-127)165-107)42-108-92(146)49(3)109-102(156)68(43-124)119-98(152)64(39-79(134)135)115-95(149)61(34-53-17-13-11-14-18-53)111-77(132)29-31-167-106-88(144)86(142)84(140)75(45-126)164-106/h11-22,24-26,28,37-38,48-51,60-71,75-76,83-89,106-107,124-128,130,140-145,166H,23,27,29-36,39-47H2,1-10H3,(H,108,146)(H,109,156)(H,110,157)(H,111,132)(H,112,133)(H,113,151)(H,114,148)(H,115,149)(H,116,150)(H,117,158)(H,118,147)(H,119,152)(H,120,153)(H,121,154)(H,122,155)(H,134,135)(H,136,137)(H,138,139)/t49-,50-,51+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70+,71-,75+,76+,83-,84-,85-,86-,87-,88+,89+,106-,107-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]butanoic acid?

(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]butanoic acid has a molecular weight of 2422.60 g/mol, XLogP of -8.90, 63 rotatable bonds, 31 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]butanoic acid is sourced from PubChem (CID 52943019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).