(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[[(3S,6S)-6-[[(3R,4S)-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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylic acid

C57H84N4O17 — CID 157088475

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[[(3S,6S)-6-[[(3R,4S)-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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[[(3S,6S)-6-[[(3R,4S)-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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylic acid (PubChem CID 157088475) has the molecular formula C57H84N4O17 and a molecular weight of 1097.31 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[[(3S,6S)-6-[[(3R,4S)-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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[[(3S,6S)-6-[[(3R,4S)-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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylic acid
• PubChem CID: 157088475
• Molecular Formula: C57H84N4O17
• Molecular Weight: 1097.31 g/mol
• Exact Mass: 1096.58
• IUPAC Name: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[[(3S,6S)-6-[[(3R,4S)-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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylic acid
• SMILES: C#CCOc1cc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc1COC(=O)N(C)[C@H](C(=O)C[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)N[C@H](C)[C@@H](O)c1ccccc1)OC)C(C)C)C(C)C
• InChI: InChI=1S/C57H84N4O17/c1-14-26-75-42-27-38(77-56-50(67)48(65)49(66)52(78-56)55(70)71)24-23-37(42)30-76-57(72)60(11)45(32(5)6)41(62)28-39(31(3)4)54(69)59(10)46(33(7)15-2)43(73-12)29-44(63)61-25-19-22-40(61)51(74-13)34(8)53(68)58-35(9)47(64)36-20-17-16-18-21-36/h1,16-18,20-21,23-24,27,31-35,39-40,43,45-52,56,64-67H,15,19,22,25-26,28-30H2,2-13H3,(H,58,68)(H,70,71)/t33?,34-,35-,39+,40+,43-,45+,46+,47-,48+,49+,50-,51-,52+,56?/m1/s1
• InChIKey: LPYMMTXJZMVPEQ-XZBCIKJESA-N
• XLogP: 3.95
• TPSA: 280.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.31
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[[(3S,6S)-6-[[(3R,4S)-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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[[(3S,6S)-6-[[(3R,4S)-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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylic acid (CID 157088475) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[[(3S,6S)-6-[[(3R,4S)-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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[[(3S,6S)-6-[[(3R,4S)-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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[[(3S,6S)-6-[[(3R,4S)-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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylic acid is C#CCOc1cc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc1COC(=O)N(C)[C@H](C(=O)C[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)N[C@H](C)[C@@H](O)c1ccccc1)OC)C(C)C)C(C)C.

What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[[(3S,6S)-6-[[(3R,4S)-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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylic acid?

The InChIKey is LPYMMTXJZMVPEQ-XZBCIKJESA-N. The full InChI is InChI=1S/C57H84N4O17/c1-14-26-75-42-27-38(77-56-50(67)48(65)49(66)52(78-56)55(70)71)24-23-37(42)30-76-57(72)60(11)45(32(5)6)41(62)28-39(31(3)4)54(69)59(10)46(33(7)15-2)43(73-12)29-44(63)61-25-19-22-40(61)51(74-13)34(8)53(68)58-35(9)47(64)36-20-17-16-18-21-36/h1,16-18,20-21,23-24,27,31-35,39-40,43,45-52,56,64-67H,15,19,22,25-26,28-30H2,2-13H3,(H,58,68)(H,70,71)/t33?,34-,35-,39+,40+,43-,45+,46+,47-,48+,49+,50-,51-,52+,56?/m1/s1.

What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[[(3S,6S)-6-[[(3R,4S)-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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylic acid?

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[[(3S,6S)-6-[[(3R,4S)-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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylic acid has a molecular weight of 1097.31 g/mol, XLogP of 3.95, 28 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[[(3S,6S)-6-[[(3R,4S)-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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 157088475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).