methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-methyl-5-phenylmethoxy-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid

C123H136N6O33 — CID 90969656

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-methyl-5-phenylmethoxy-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-methyl-5-phenylmethoxy-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid (PubChem CID 90969656) has the molecular formula C123H136N6O33 and a molecular weight of 2226.45 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-methyl-5-phenylmethoxy-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-methyl-5-phenylmethoxy-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid
• PubChem CID: 90969656
• Molecular Formula: C123H136N6O33
• Molecular Weight: 2226.45 g/mol
• Exact Mass: 2224.91
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-methyl-5-phenylmethoxy-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid
• SMILES: COC(=O)[C@H]1O[C@@H](Oc2ccc(-c3c(C)c4cc(O)ccc4n3Cc3ccc(OCCN4CCCC4)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.COC(=O)[C@H]1O[C@@H](Oc2ccc(-c3c(C)c4cc(OCc5ccccc5)ccc4n3Cc3ccc(OCCN4CCCC4)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.Cc1c(-c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)n(Cc2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc12
• InChI: InChI=1S/C48H52N2O12.C41H46N2O12.C34H38N2O9/c1-30-40-27-39(57-29-35-11-7-6-8-12-35)21-22-41(40)50(28-34-13-17-37(18-14-34)56-26-25-49-23-9-10-24-49)42(30)36-15-19-38(20-16-36)61-48-46(60-33(4)53)44(59-32(3)52)43(58-31(2)51)45(62-48)47(54)55-5;1-24-33-22-30(47)12-17-34(33)43(23-28-8-13-31(14-9-28)50-21-20-42-18-6-7-19-42)35(24)29-10-15-32(16-11-29)54-41-39(53-27(4)46)37(52-26(3)45)36(51-25(2)44)38(55-41)40(48)49-5;1-20-26-18-23(37)8-13-27(26)36(19-21-4-9-24(10-5-21)43-17-16-35-14-2-3-15-35)28(20)22-6-11-25(12-7-22)44-34-31(40)29(38)30(39)32(45-34)33(41)42/h6-8,11-22,27,43-46,48H,9-10,23-26,28-29H2,1-5H3;8-17,22,36-39,41,47H,6-7,18-21,23H2,1-5H3;4-13,18,29-32,34,37-40H,2-3,14-17,19H2,1H3,(H,41,42)/t43-,44-,45-,46+,48+;36-,37-,38-,39+,41+;29-,30-,31+,32-,34+/m000/s1
• InChIKey: QTJLXMSSTVLHLW-FVWQJBIFSA-N
• XLogP: 14.82
• TPSA: 465.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 39
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2226.45
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-methyl-5-phenylmethoxy-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-methyl-5-phenylmethoxy-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid (CID 90969656) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-methyl-5-phenylmethoxy-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-methyl-5-phenylmethoxy-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-methyl-5-phenylmethoxy-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid is COC(=O)[C@H]1O[C@@H](Oc2ccc(-c3c(C)c4cc(O)ccc4n3Cc3ccc(OCCN4CCCC4)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.COC(=O)[C@H]1O[C@@H](Oc2ccc(-c3c(C)c4cc(OCc5ccccc5)ccc4n3Cc3ccc(OCCN4CCCC4)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.Cc1c(-c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)n(Cc2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc12.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-methyl-5-phenylmethoxy-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid?

The InChIKey is QTJLXMSSTVLHLW-FVWQJBIFSA-N. The full InChI is InChI=1S/C48H52N2O12.C41H46N2O12.C34H38N2O9/c1-30-40-27-39(57-29-35-11-7-6-8-12-35)21-22-41(40)50(28-34-13-17-37(18-14-34)56-26-25-49-23-9-10-24-49)42(30)36-15-19-38(20-16-36)61-48-46(60-33(4)53)44(59-32(3)52)43(58-31(2)51)45(62-48)47(54)55-5;1-24-33-22-30(47)12-17-34(33)43(23-28-8-13-31(14-9-28)50-21-20-42-18-6-7-19-42)35(24)29-10-15-32(16-11-29)54-41-39(53-27(4)46)37(52-26(3)45)36(51-25(2)44)38(55-41)40(48)49-5;1-20-26-18-23(37)8-13-27(26)36(19-21-4-9-24(10-5-21)43-17-16-35-14-2-3-15-35)28(20)22-6-11-25(12-7-22)44-34-31(40)29(38)30(39)32(45-34)33(41)42/h6-8,11-22,27,43-46,48H,9-10,23-26,28-29H2,1-5H3;8-17,22,36-39,41,47H,6-7,18-21,23H2,1-5H3;4-13,18,29-32,34,37-40H,2-3,14-17,19H2,1H3,(H,41,42)/t43-,44-,45-,46+,48+;36-,37-,38-,39+,41+;29-,30-,31+,32-,34+/m000/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-methyl-5-phenylmethoxy-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid?

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-methyl-5-phenylmethoxy-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 2226.45 g/mol, XLogP of 14.82, 39 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-methyl-5-phenylmethoxy-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 90969656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).