(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-[1-[1-methyl-3-[methyl(prop-2-enoyl)amino]azetidin-3-yl]ethenylamino]propanoylamino]phenoxy]oxane-2-carboxylic acid

C66H101N9O18 — CID 134257931

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-[1-[1-methyl-3-[methyl(prop-2-enoyl)amino]azetidin-3-yl]ethenylamino]propanoylamino]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-[1-[1-methyl-3-[methyl(prop-2-enoyl)amino]azetidin-3-yl]ethenylamino]propanoylamino]phenoxy]oxane-2-carboxylic acid (PubChem CID 134257931) has the molecular formula C66H101N9O18 and a molecular weight of 1308.58 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-[1-[1-methyl-3-[methyl(prop-2-enoyl)amino]azetidin-3-yl]ethenylamino]propanoylamino]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-[1-[1-methyl-3-[methyl(prop-2-enoyl)amino]azetidin-3-yl]ethenylamino]propanoylamino]phenoxy]oxane-2-carboxylic acid
• PubChem CID: 134257931
• Molecular Formula: C66H101N9O18
• Molecular Weight: 1308.58 g/mol
• Exact Mass: 1307.73
• 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-[1-[1-methyl-3-[methyl(prop-2-enoyl)amino]azetidin-3-yl]ethenylamino]propanoylamino]phenoxy]oxane-2-carboxylic acid
• SMILES: C=CC(=O)N(C)C1(C(=C)NCCC(=O)Nc2cc(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)C1
• InChI: InChI=1S/C66H101N9O18/c1-17-38(7)53(47(89-15)32-50(78)75-30-22-25-45(75)58(90-16)39(8)60(83)68-40(9)54(79)43-23-20-19-21-24-43)72(12)62(85)51(36(3)4)70-61(84)52(37(5)6)73(13)65(88)91-33-42-26-27-46(92-64-57(82)55(80)56(81)59(93-64)63(86)87)44(31-42)69-48(76)28-29-67-41(10)66(34-71(11)35-66)74(14)49(77)18-2/h18-21,23-24,26-27,31,36-40,45,47,51-59,64,67,79-82H,2,10,17,22,25,28-30,32-35H2,1,3-9,11-16H3,(H,68,83)(H,69,76)(H,70,84)(H,86,87)/t38-,39+,40+,45-,47+,51-,52-,53-,54+,55-,56-,57+,58+,59-,64+/m0/s1
• InChIKey: BHUIVBUERBCDPF-DRHJXTFZSA-N
• XLogP: 2.61
• TPSA: 348.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.58
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-[1-[1-methyl-3-[methyl(prop-2-enoyl)amino]azetidin-3-yl]ethenylamino]propanoylamino]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-[1-[1-methyl-3-[methyl(prop-2-enoyl)amino]azetidin-3-yl]ethenylamino]propanoylamino]phenoxy]oxane-2-carboxylic acid (CID 134257931) 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-[1-[1-methyl-3-[methyl(prop-2-enoyl)amino]azetidin-3-yl]ethenylamino]propanoylamino]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-[1-[1-methyl-3-[methyl(prop-2-enoyl)amino]azetidin-3-yl]ethenylamino]propanoylamino]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-[1-[1-methyl-3-[methyl(prop-2-enoyl)amino]azetidin-3-yl]ethenylamino]propanoylamino]phenoxy]oxane-2-carboxylic acid is C=CC(=O)N(C)C1(C(=C)NCCC(=O)Nc2cc(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)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-[1-[1-methyl-3-[methyl(prop-2-enoyl)amino]azetidin-3-yl]ethenylamino]propanoylamino]phenoxy]oxane-2-carboxylic acid?

The InChIKey is BHUIVBUERBCDPF-DRHJXTFZSA-N. The full InChI is InChI=1S/C66H101N9O18/c1-17-38(7)53(47(89-15)32-50(78)75-30-22-25-45(75)58(90-16)39(8)60(83)68-40(9)54(79)43-23-20-19-21-24-43)72(12)62(85)51(36(3)4)70-61(84)52(37(5)6)73(13)65(88)91-33-42-26-27-46(92-64-57(82)55(80)56(81)59(93-64)63(86)87)44(31-42)69-48(76)28-29-67-41(10)66(34-71(11)35-66)74(14)49(77)18-2/h18-21,23-24,26-27,31,36-40,45,47,51-59,64,67,79-82H,2,10,17,22,25,28-30,32-35H2,1,3-9,11-16H3,(H,68,83)(H,69,76)(H,70,84)(H,86,87)/t38-,39+,40+,45-,47+,51-,52-,53-,54+,55-,56-,57+,58+,59-,64+/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-[1-[1-methyl-3-[methyl(prop-2-enoyl)amino]azetidin-3-yl]ethenylamino]propanoylamino]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-[1-[1-methyl-3-[methyl(prop-2-enoyl)amino]azetidin-3-yl]ethenylamino]propanoylamino]phenoxy]oxane-2-carboxylic acid has a molecular weight of 1308.58 g/mol, XLogP of 2.61, 33 rotatable bonds, 9 hydrogen bond donors, and 19 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-[1-[1-methyl-3-[methyl(prop-2-enoyl)amino]azetidin-3-yl]ethenylamino]propanoylamino]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 134257931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).