(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,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-[[3-[[2-[1-[3-(2-methoxyethoxy)propanoyl]-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid

C73H113N9O24 — CID 176643605

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,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-[[3-[[2-[1-[3-(2-methoxyethoxy)propanoyl]-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,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-[[3-[[2-[1-[3-(2-methoxyethoxy)propanoyl]-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid (PubChem CID 176643605) has the molecular formula C73H113N9O24 and a molecular weight of 1500.75 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,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-[[3-[[2-[1-[3-(2-methoxyethoxy)propanoyl]-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,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-[[3-[[2-[1-[3-(2-methoxyethoxy)propanoyl]-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid
• PubChem CID: 176643605
• Molecular Formula: C73H113N9O24
• Molecular Weight: 1500.75 g/mol
• Exact Mass: 1499.79
• IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,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-[[3-[[2-[1-[3-(2-methoxyethoxy)propanoyl]-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid
• SMILES: C=CCOC(=O)NCC1(OCC(=O)NCCC(=O)NCc2cc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)C(C)C)ccc2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CN(C(=O)CCOCCOC)C1
• InChI: InChI=1S/C73H113N9O24/c1-15-30-102-71(96)76-39-73(40-81(41-73)55(85)27-31-101-33-32-98-12)104-38-54(84)74-28-26-53(83)75-36-49-34-47(24-25-51(49)105-70-63(90)61(88)62(89)65(106-70)69(94)95)37-103-72(97)80(11)58(43(5)6)67(92)78-57(42(3)4)68(93)79(10)59(44(7)16-2)52(99-13)35-56(86)82-29-20-23-50(82)64(100-14)45(8)66(91)77-46(9)60(87)48-21-18-17-19-22-48/h15,17-19,21-22,24-25,34,42-46,50,52,57-65,70,87-90H,1,16,20,23,26-33,35-41H2,2-14H3,(H,74,84)(H,75,83)(H,76,96)(H,77,91)(H,78,92)(H,94,95)/t44-,45+,46+,50-,52+,57-,58-,59-,60+,61-,62-,63+,64+,65-,70+/m0/s1
• InChIKey: UKVZSEFEPKZZTL-ZZNPQDEOSA-N
• XLogP: 1.54
• TPSA: 428.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 43
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1500.75
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,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-[[3-[[2-[1-[3-(2-methoxyethoxy)propanoyl]-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,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-[[3-[[2-[1-[3-(2-methoxyethoxy)propanoyl]-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid (CID 176643605) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,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-[[3-[[2-[1-[3-(2-methoxyethoxy)propanoyl]-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,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-[[3-[[2-[1-[3-(2-methoxyethoxy)propanoyl]-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,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-[[3-[[2-[1-[3-(2-methoxyethoxy)propanoyl]-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid is C=CCOC(=O)NCC1(OCC(=O)NCCC(=O)NCc2cc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)C(C)C)ccc2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CN(C(=O)CCOCCOC)C1.

What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,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-[[3-[[2-[1-[3-(2-methoxyethoxy)propanoyl]-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid?

The InChIKey is UKVZSEFEPKZZTL-ZZNPQDEOSA-N. The full InChI is InChI=1S/C73H113N9O24/c1-15-30-102-71(96)76-39-73(40-81(41-73)55(85)27-31-101-33-32-98-12)104-38-54(84)74-28-26-53(83)75-36-49-34-47(24-25-51(49)105-70-63(90)61(88)62(89)65(106-70)69(94)95)37-103-72(97)80(11)58(43(5)6)67(92)78-57(42(3)4)68(93)79(10)59(44(7)16-2)52(99-13)35-56(86)82-29-20-23-50(82)64(100-14)45(8)66(91)77-46(9)60(87)48-21-18-17-19-22-48/h15,17-19,21-22,24-25,34,42-46,50,52,57-65,70,87-90H,1,16,20,23,26-33,35-41H2,2-14H3,(H,74,84)(H,75,83)(H,76,96)(H,77,91)(H,78,92)(H,94,95)/t44-,45+,46+,50-,52+,57-,58-,59-,60+,61-,62-,63+,64+,65-,70+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,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-[[3-[[2-[1-[3-(2-methoxyethoxy)propanoyl]-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,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-[[3-[[2-[1-[3-(2-methoxyethoxy)propanoyl]-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 1500.75 g/mol, XLogP of 1.54, 43 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,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-[[3-[[2-[1-[3-(2-methoxyethoxy)propanoyl]-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 176643605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).