(2S,7R)-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3S)-1-acetyloxy-5-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-oxo-3-propan-2-ylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid

C117H173N19O46S3 — CID 160822976

About (2S,7R)-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3S)-1-acetyloxy-5-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-oxo-3-propan-2-ylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid

(2S,7R)-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3S)-1-acetyloxy-5-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-oxo-3-propan-2-ylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid (PubChem CID 160822976) has the molecular formula C117H173N19O46S3 and a molecular weight of 2677.96 g/mol. Its IUPAC name is (2S,7R)-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3S)-1-acetyloxy-5-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-oxo-3-propan-2-ylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid.

Molecular Properties

• Compound Name: (2S,7R)-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3S)-1-acetyloxy-5-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-oxo-3-propan-2-ylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
• PubChem CID: 160822976
• Molecular Formula: C117H173N19O46S3
• Molecular Weight: 2677.96 g/mol
• Exact Mass: 2676.09
• IUPAC Name: (2S,7R)-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3S)-1-acetyloxy-5-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-oxo-3-propan-2-ylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
• SMILES: CCC(C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)C(=O)C[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C117H173N19O46S3/c1-10-59(6)73(45-82(145)79-13-11-12-34-135(79)9)113(174)136(56-181-96(160)37-57(2)3)93(155)44-67(58(4)5)43-89(182-61(8)140)112-130-77(54-183-112)110(172)125-69(39-62-14-23-71(141)24-15-62)38-60(7)105(167)133-134-117(179)180-35-36-184-185-55-78(115(177)178)129-109(171)66(20-31-92(154)122-50-85(148)100(163)103(166)88(151)53-139)42-81(144)75(28-33-95(158)159)127-108(170)65(19-30-91(153)121-49-84(147)99(162)102(165)87(150)52-138)41-80(143)74(27-32-94(156)157)126-107(169)64(18-29-90(152)120-48-83(146)98(161)101(164)86(149)51-137)40-72(142)25-26-76(114(175)176)128-106(168)63-16-21-68(22-17-63)119-46-70-47-123-104-97(124-70)111(173)132-116(118)131-104/h14-17,21-24,47,54,57-60,64-67,69,73-76,78-79,83-89,98-103,119,137-139,141,146-151,161-166H,10-13,18-20,25-46,48-53,55-56H2,1-9H3,(H,120,152)(H,121,153)(H,122,154)(H,125,172)(H,126,169)(H,127,170)(H,128,168)(H,129,171)(H,133,167)(H,134,179)(H,156,157)(H,158,159)(H,175,176)(H,177,178)(H3,118,123,131,132,173)/t59?,60-,64+,65+,66+,67-,69+,73-,74-,75-,76-,78-,79+,83-,84-,85-,86+,87+,88+,89+,98+,99+,100+,101+,102+,103+/m0/s1
• InChIKey: UIESNJLMGVGGCK-SEGXTFOOSA-N
• XLogP: -4.10
• TPSA: 1057.08 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 52
• Rotatable Bonds: 87
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2677.96
LogP ≤ 5	-4.10
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3S)-1-acetyloxy-5-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-oxo-3-propan-2-ylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The IUPAC name of (2S,7R)-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3S)-1-acetyloxy-5-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-oxo-3-propan-2-ylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid (CID 160822976) is (2S,7R)-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3S)-1-acetyloxy-5-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-oxo-3-propan-2-ylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid.

What is the SMILES notation for (2S,7R)-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3S)-1-acetyloxy-5-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-oxo-3-propan-2-ylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The canonical SMILES for (2S,7R)-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3S)-1-acetyloxy-5-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-oxo-3-propan-2-ylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid is CCC(C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)C(=O)C[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S,7R)-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3S)-1-acetyloxy-5-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-oxo-3-propan-2-ylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The InChIKey is UIESNJLMGVGGCK-SEGXTFOOSA-N. The full InChI is InChI=1S/C117H173N19O46S3/c1-10-59(6)73(45-82(145)79-13-11-12-34-135(79)9)113(174)136(56-181-96(160)37-57(2)3)93(155)44-67(58(4)5)43-89(182-61(8)140)112-130-77(54-183-112)110(172)125-69(39-62-14-23-71(141)24-15-62)38-60(7)105(167)133-134-117(179)180-35-36-184-185-55-78(115(177)178)129-109(171)66(20-31-92(154)122-50-85(148)100(163)103(166)88(151)53-139)42-81(144)75(28-33-95(158)159)127-108(170)65(19-30-91(153)121-49-84(147)99(162)102(165)87(150)52-138)41-80(143)74(27-32-94(156)157)126-107(169)64(18-29-90(152)120-48-83(146)98(161)101(164)86(149)51-137)40-72(142)25-26-76(114(175)176)128-106(168)63-16-21-68(22-17-63)119-46-70-47-123-104-97(124-70)111(173)132-116(118)131-104/h14-17,21-24,47,54,57-60,64-67,69,73-76,78-79,83-89,98-103,119,137-139,141,146-151,161-166H,10-13,18-20,25-46,48-53,55-56H2,1-9H3,(H,120,152)(H,121,153)(H,122,154)(H,125,172)(H,126,169)(H,127,170)(H,128,168)(H,129,171)(H,133,167)(H,134,179)(H,156,157)(H,158,159)(H,175,176)(H,177,178)(H3,118,123,131,132,173)/t59?,60-,64+,65+,66+,67-,69+,73-,74-,75-,76-,78-,79+,83-,84-,85-,86+,87+,88+,89+,98+,99+,100+,101+,102+,103+/m0/s1.

What are the key properties of (2S,7R)-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3S)-1-acetyloxy-5-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-oxo-3-propan-2-ylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

(2S,7R)-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3S)-1-acetyloxy-5-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-oxo-3-propan-2-ylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid has a molecular weight of 2677.96 g/mol, XLogP of -4.10, 87 rotatable bonds, 33 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7R)-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3S)-1-acetyloxy-5-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-oxo-3-propan-2-ylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid is sourced from PubChem (CID 160822976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).