(2S,3R,4S,5R,6R)-3,4,5-triacetyl-6-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid bromide

C46H48BrCl2N3O13 — CID 86760812

About (2S,3R,4S,5R,6R)-3,4,5-triacetyl-6-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid bromide

(2S,3R,4S,5R,6R)-3,4,5-triacetyl-6-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid bromide (PubChem CID 86760812) has the molecular formula C46H48BrCl2N3O13 and a molecular weight of 1001.71 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-3,4,5-triacetyl-6-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid bromide.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-3,4,5-triacetyl-6-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid bromide
• PubChem CID: 86760812
• Molecular Formula: C46H48BrCl2N3O13
• Molecular Weight: 1001.71 g/mol
• Exact Mass: 999.17
• IUPAC Name: (2S,3R,4S,5R,6R)-3,4,5-triacetyl-6-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid bromide
• SMILES: CCN(Cc1ccc[n+]([C@]2(C)O[C@H](C(=O)O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@]2(O)C(C)=O)c1)C(=O)c1ccc(Cl)c(C2(C)C(=O)N(Cc3ccc(OC)cc3OC)c3ccc(Cl)cc32)c1.[Br-]
• InChI: InChI=1S/C46H47Cl2N3O13.BrH/c1-9-49(22-28-11-10-18-50(23-28)43(6)45(60,26(3)53)46(61,27(4)54)44(59,25(2)52)38(64-43)40(56)57)39(55)29-13-16-35(48)33(19-29)42(5)34-20-31(47)14-17-36(34)51(41(42)58)24-30-12-15-32(62-7)21-37(30)63-8;/h10-21,23,38,59-61H,9,22,24H2,1-8H3;1H/t38-,42?,43-,44-,45+,46+;/m1./s1
• InChIKey: PAGZIJHWUJBOGH-JGZLTTINSA-N
• XLogP: 0.93
• TPSA: 221.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.71
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-3,4,5-triacetyl-6-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid bromide?

The IUPAC name of (2S,3R,4S,5R,6R)-3,4,5-triacetyl-6-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid bromide (CID 86760812) is (2S,3R,4S,5R,6R)-3,4,5-triacetyl-6-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid bromide.

What is the SMILES notation for (2S,3R,4S,5R,6R)-3,4,5-triacetyl-6-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid bromide?

The canonical SMILES for (2S,3R,4S,5R,6R)-3,4,5-triacetyl-6-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid bromide is CCN(Cc1ccc[n+]([C@]2(C)O[C@H](C(=O)O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@]2(O)C(C)=O)c1)C(=O)c1ccc(Cl)c(C2(C)C(=O)N(Cc3ccc(OC)cc3OC)c3ccc(Cl)cc32)c1.[Br-].

What is the InChIKey of (2S,3R,4S,5R,6R)-3,4,5-triacetyl-6-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid bromide?

The InChIKey is PAGZIJHWUJBOGH-JGZLTTINSA-N. The full InChI is InChI=1S/C46H47Cl2N3O13.BrH/c1-9-49(22-28-11-10-18-50(23-28)43(6)45(60,26(3)53)46(61,27(4)54)44(59,25(2)52)38(64-43)40(56)57)39(55)29-13-16-35(48)33(19-29)42(5)34-20-31(47)14-17-36(34)51(41(42)58)24-30-12-15-32(62-7)21-37(30)63-8;/h10-21,23,38,59-61H,9,22,24H2,1-8H3;1H/t38-,42?,43-,44-,45+,46+;/m1./s1.

What are the key properties of (2S,3R,4S,5R,6R)-3,4,5-triacetyl-6-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid bromide?

(2S,3R,4S,5R,6R)-3,4,5-triacetyl-6-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid bromide has a molecular weight of 1001.71 g/mol, XLogP of 0.93, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-3,4,5-triacetyl-6-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid bromide is sourced from PubChem (CID 86760812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).