methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-5-benzyl-1,6-dimethoxy-2,5-dimethyl-3,6-dioxohexyl]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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate

C66H94N4O21 — CID 155122826

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-5-benzyl-1,6-dimethoxy-2,5-dimethyl-3,6-dioxohexyl]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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-5-benzyl-1,6-dimethoxy-2,5-dimethyl-3,6-dioxohexyl]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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate (PubChem CID 155122826) has the molecular formula C66H94N4O21 and a molecular weight of 1279.48 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-5-benzyl-1,6-dimethoxy-2,5-dimethyl-3,6-dioxohexyl]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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-5-benzyl-1,6-dimethoxy-2,5-dimethyl-3,6-dioxohexyl]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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate
• PubChem CID: 155122826
• Molecular Formula: C66H94N4O21
• Molecular Weight: 1279.48 g/mol
• Exact Mass: 1278.64
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-5-benzyl-1,6-dimethoxy-2,5-dimethyl-3,6-dioxohexyl]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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate
• SMILES: C#CCOc1cc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)ccc1COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CC(C)(Cc1ccccc1)C(=O)OC)OC)C(C)C)C(C)C
• InChI: InChI=1S/C66H94N4O21/c1-19-31-85-49-32-46(90-63-59(89-43(11)73)57(88-42(10)72)56(87-41(9)71)58(91-63)62(78)83-17)29-28-45(49)36-86-65(80)69(14)53(38(5)6)60(76)67-52(37(3)4)61(77)68(13)54(39(7)20-2)50(81-15)33-51(75)70-30-24-27-47(70)55(82-16)40(8)48(74)35-66(12,64(79)84-18)34-44-25-22-21-23-26-44/h1,21-23,25-26,28-29,32,37-40,47,50,52-59,63H,20,24,27,30-31,33-36H2,2-18H3,(H,67,76)/t39?,40-,47-,50+,52-,53-,54-,55+,56-,57-,58-,59+,63+,66?/m0/s1
• InChIKey: GTWBSCFJKTWIRK-MVRPAAJFSA-N
• XLogP: 5.81
• TPSA: 293.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.48
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-5-benzyl-1,6-dimethoxy-2,5-dimethyl-3,6-dioxohexyl]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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-5-benzyl-1,6-dimethoxy-2,5-dimethyl-3,6-dioxohexyl]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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate (CID 155122826) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-5-benzyl-1,6-dimethoxy-2,5-dimethyl-3,6-dioxohexyl]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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-5-benzyl-1,6-dimethoxy-2,5-dimethyl-3,6-dioxohexyl]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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-5-benzyl-1,6-dimethoxy-2,5-dimethyl-3,6-dioxohexyl]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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate is C#CCOc1cc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)ccc1COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CC(C)(Cc1ccccc1)C(=O)OC)OC)C(C)C)C(C)C.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-5-benzyl-1,6-dimethoxy-2,5-dimethyl-3,6-dioxohexyl]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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate?

The InChIKey is GTWBSCFJKTWIRK-MVRPAAJFSA-N. The full InChI is InChI=1S/C66H94N4O21/c1-19-31-85-49-32-46(90-63-59(89-43(11)73)57(88-42(10)72)56(87-41(9)71)58(91-63)62(78)83-17)29-28-45(49)36-86-65(80)69(14)53(38(5)6)60(76)67-52(37(3)4)61(77)68(13)54(39(7)20-2)50(81-15)33-51(75)70-30-24-27-47(70)55(82-16)40(8)48(74)35-66(12,64(79)84-18)34-44-25-22-21-23-26-44/h1,21-23,25-26,28-29,32,37-40,47,50,52-59,63H,20,24,27,30-31,33-36H2,2-18H3,(H,67,76)/t39?,40-,47-,50+,52-,53-,54-,55+,56-,57-,58-,59+,63+,66?/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-5-benzyl-1,6-dimethoxy-2,5-dimethyl-3,6-dioxohexyl]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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-5-benzyl-1,6-dimethoxy-2,5-dimethyl-3,6-dioxohexyl]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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate has a molecular weight of 1279.48 g/mol, XLogP of 5.81, 32 rotatable bonds, 1 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-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-5-benzyl-1,6-dimethoxy-2,5-dimethyl-3,6-dioxohexyl]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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate is sourced from PubChem (CID 155122826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).