(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-hydroxypropanoyl)-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid

C70H107N9O23 — CID 177069925

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-hydroxypropanoyl)-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-hydroxypropanoyl)-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid (PubChem CID 177069925) has the molecular formula C70H107N9O23 and a molecular weight of 1442.67 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-hydroxypropanoyl)-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-hydroxypropanoyl)-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid
• PubChem CID: 177069925
• Molecular Formula: C70H107N9O23
• Molecular Weight: 1442.67 g/mol
• Exact Mass: 1441.75
• 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-hydroxypropanoyl)-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)CCO)C1
• InChI: InChI=1S/C70H107N9O23/c1-14-30-98-68(94)73-36-70(37-78(38-70)52(83)26-29-80)100-35-51(82)71-27-25-50(81)72-33-46-31-44(23-24-48(46)101-67-60(88)58(86)59(87)62(102-67)66(92)93)34-99-69(95)77(11)55(40(5)6)64(90)75-54(39(3)4)65(91)76(10)56(41(7)15-2)49(96-12)32-53(84)79-28-19-22-47(79)61(97-13)42(8)63(89)74-43(9)57(85)45-20-17-16-18-21-45/h14,16-18,20-21,23-24,31,39-43,47,49,54-62,67,80,85-88H,1,15,19,22,25-30,32-38H2,2-13H3,(H,71,82)(H,72,81)(H,73,94)(H,74,89)(H,75,90)(H,92,93)/t41-,42+,43+,47-,49+,54-,55-,56-,57+,58-,59-,60+,61+,62-,67+/m0/s1
• InChIKey: NXVSVRHBHHADRO-GMBVEJKKSA-N
• XLogP: 0.86
• TPSA: 429.80 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 39
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1442.67
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'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-hydroxypropanoyl)-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-hydroxypropanoyl)-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid (CID 177069925) 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-hydroxypropanoyl)-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-hydroxypropanoyl)-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-hydroxypropanoyl)-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)CCO)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-hydroxypropanoyl)-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid?

The InChIKey is NXVSVRHBHHADRO-GMBVEJKKSA-N. The full InChI is InChI=1S/C70H107N9O23/c1-14-30-98-68(94)73-36-70(37-78(38-70)52(83)26-29-80)100-35-51(82)71-27-25-50(81)72-33-46-31-44(23-24-48(46)101-67-60(88)58(86)59(87)62(102-67)66(92)93)34-99-69(95)77(11)55(40(5)6)64(90)75-54(39(3)4)65(91)76(10)56(41(7)15-2)49(96-12)32-53(84)79-28-19-22-47(79)61(97-13)42(8)63(89)74-43(9)57(85)45-20-17-16-18-21-45/h14,16-18,20-21,23-24,31,39-43,47,49,54-62,67,80,85-88H,1,15,19,22,25-30,32-38H2,2-13H3,(H,71,82)(H,72,81)(H,73,94)(H,74,89)(H,75,90)(H,92,93)/t41-,42+,43+,47-,49+,54-,55-,56-,57+,58-,59-,60+,61+,62-,67+/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-hydroxypropanoyl)-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-hydroxypropanoyl)-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 1442.67 g/mol, XLogP of 0.86, 39 rotatable bonds, 11 hydrogen bond donors, and 22 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-hydroxypropanoyl)-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 177069925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).