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

C64H93N5O21 — CID 145317529

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

methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-prop-2-enoxycarbonylphenoxy]oxane-2-carboxylate (PubChem CID 145317529) has the molecular formula C64H93N5O21 and a molecular weight of 1268.46 g/mol. Its IUPAC name is methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-prop-2-enoxycarbonylphenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-prop-2-enoxycarbonylphenoxy]oxane-2-carboxylate
• PubChem CID: 145317529
• Molecular Formula: C64H93N5O21
• Molecular Weight: 1268.46 g/mol
• Exact Mass: 1267.64
• IUPAC Name: methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-prop-2-enoxycarbonylphenoxy]oxane-2-carboxylate
• SMILES: C=CCOC(=O)c1cc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(C)CC)[C@@H](CC(=O)N2CCC[C@H]2C(OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c2ccccc2)OC)C(C)C)C(C)C)ccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C64H93N5O21/c1-18-30-84-61(78)44-31-42(27-28-46(44)89-63-57(88-41(12)72)55(87-40(11)71)54(86-39(10)70)56(90-63)62(79)83-17)33-85-64(80)68(14)50(35(5)6)59(76)66-49(34(3)4)60(77)67(13)51(36(7)19-2)47(81-15)32-48(73)69-29-23-26-45(69)53(82-16)37(8)58(75)65-38(9)52(74)43-24-21-20-22-25-43/h18,20-22,24-25,27-28,31,34-38,45,47,49-57,63,74H,1,19,23,26,29-30,32-33H2,2-17H3,(H,65,75)(H,66,76)/t36?,37-,38-,45+,47-,49+,50+,51+,52-,53?,54+,55?,56+,57-,63-/m1/s1
• InChIKey: WOJWXQSSDOMVJI-WTBVGILXSA-N
• XLogP: 4.99
• TPSA: 317.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 31
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1268.46
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-prop-2-enoxycarbonylphenoxy]oxane-2-carboxylate (CID 145317529) is methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-prop-2-enoxycarbonylphenoxy]oxane-2-carboxylate.

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

The canonical SMILES for methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-prop-2-enoxycarbonylphenoxy]oxane-2-carboxylate is C=CCOC(=O)c1cc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(C)CC)[C@@H](CC(=O)N2CCC[C@H]2C(OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c2ccccc2)OC)C(C)C)C(C)C)ccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is WOJWXQSSDOMVJI-WTBVGILXSA-N. The full InChI is InChI=1S/C64H93N5O21/c1-18-30-84-61(78)44-31-42(27-28-46(44)89-63-57(88-41(12)72)55(87-40(11)71)54(86-39(10)70)56(90-63)62(79)83-17)33-85-64(80)68(14)50(35(5)6)59(76)66-49(34(3)4)60(77)67(13)51(36(7)19-2)47(81-15)32-48(73)69-29-23-26-45(69)53(82-16)37(8)58(75)65-38(9)52(74)43-24-21-20-22-25-43/h18,20-22,24-25,27-28,31,34-38,45,47,49-57,63,74H,1,19,23,26,29-30,32-33H2,2-17H3,(H,65,75)(H,66,76)/t36?,37-,38-,45+,47-,49+,50+,51+,52-,53?,54+,55?,56+,57-,63-/m1/s1.

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

methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-prop-2-enoxycarbonylphenoxy]oxane-2-carboxylate has a molecular weight of 1268.46 g/mol, XLogP of 4.99, 31 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-prop-2-enoxycarbonylphenoxy]oxane-2-carboxylate is sourced from PubChem (CID 145317529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).