methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate

C61H89N5O21 — CID 129191069

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate (PubChem CID 129191069) has the molecular formula C61H89N5O21 and a molecular weight of 1228.40 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
• PubChem CID: 129191069
• Molecular Formula: C61H89N5O21
• Molecular Weight: 1228.40 g/mol
• Exact Mass: 1227.61
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
• SMILES: CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1O)C(C)C
• InChI: InChI=1S/C61H89N5O21/c1-17-34(6)49(45(78-13)30-46(71)66-27-21-24-43(66)50(79-14)35(7)55(72)62-42(58(75)80-15)28-39-22-19-18-20-23-39)64(11)57(74)47(32(2)3)63-56(73)48(33(4)5)65(12)61(77)82-31-40-25-26-41(29-44(40)70)86-60-54(85-38(10)69)52(84-37(9)68)51(83-36(8)67)53(87-60)59(76)81-16/h18-20,22-23,25-26,29,32-35,42-43,45,47-54,60,70H,17,21,24,27-28,30-31H2,1-16H3,(H,62,72)(H,63,73)/t34?,35-,42?,43+,45-,47+,48+,49+,50-,51+,52+,53+,54-,60-/m1/s1
• InChIKey: IGQWNYILFIPCNN-UKLDMOEFSA-N
• XLogP: 4.02
• TPSA: 317.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1228.40
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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-[3-hydroxy-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate (CID 129191069) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate is CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1O)C(C)C.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?

The InChIKey is IGQWNYILFIPCNN-UKLDMOEFSA-N. The full InChI is InChI=1S/C61H89N5O21/c1-17-34(6)49(45(78-13)30-46(71)66-27-21-24-43(66)50(79-14)35(7)55(72)62-42(58(75)80-15)28-39-22-19-18-20-23-39)64(11)57(74)47(32(2)3)63-56(73)48(33(4)5)65(12)61(77)82-31-40-25-26-41(29-44(40)70)86-60-54(85-38(10)69)52(84-37(9)68)51(83-36(8)67)53(87-60)59(76)81-16/h18-20,22-23,25-26,29,32-35,42-43,45,47-54,60,70H,17,21,24,27-28,30-31H2,1-16H3,(H,62,72)(H,63,73)/t34?,35-,42?,43+,45-,47+,48+,49+,50-,51+,52+,53+,54-,60-/m1/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate has a molecular weight of 1228.40 g/mol, XLogP of 4.02, 29 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 129191069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).