(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[[(3S,6S)-6-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylic acid

C59H86N4O17 — CID 158589405

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[[(3S,6S)-6-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-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)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-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 158589405) has the molecular formula C59H86N4O17 and a molecular weight of 1123.35 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[[(3S,6S)-6-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-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)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-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: 158589405
• Molecular Formula: C59H86N4O17
• Molecular Weight: 1123.35 g/mol
• Exact Mass: 1122.60
• IUPAC Name: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[[(3S,6S)-6-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-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)NC(Cc1ccccc1)C(=O)CC)OC)C(C)C)C(C)C
• InChI: InChI=1S/C59H86N4O17/c1-14-27-77-45-29-39(79-58-52(69)50(67)51(68)54(80-58)57(72)73)25-24-38(45)32-78-59(74)62(11)48(34(6)7)44(65)30-40(33(4)5)56(71)61(10)49(35(8)15-2)46(75-12)31-47(66)63-26-20-23-42(63)53(76-13)36(9)55(70)60-41(43(64)16-3)28-37-21-18-17-19-22-37/h1,17-19,21-22,24-25,29,33-36,40-42,46,48-54,58,67-69H,15-16,20,23,26-28,30-32H2,2-13H3,(H,60,70)(H,72,73)/t35?,36-,40+,41?,42+,46-,48+,49+,50+,51+,52-,53-,54+,58?/m1/s1
• InChIKey: HSAZVWCSBNQBFP-KVKOBCHMSA-N
• XLogP: 4.42
• TPSA: 277.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.35
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	5
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)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-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)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-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 158589405) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[[(3S,6S)-6-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-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)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-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)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-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)NC(Cc1ccccc1)C(=O)CC)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)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-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 HSAZVWCSBNQBFP-KVKOBCHMSA-N. The full InChI is InChI=1S/C59H86N4O17/c1-14-27-77-45-29-39(79-58-52(69)50(67)51(68)54(80-58)57(72)73)25-24-38(45)32-78-59(74)62(11)48(34(6)7)44(65)30-40(33(4)5)56(71)61(10)49(35(8)15-2)46(75-12)31-47(66)63-26-20-23-42(63)53(76-13)36(9)55(70)60-41(43(64)16-3)28-37-21-18-17-19-22-37/h1,17-19,21-22,24-25,29,33-36,40-42,46,48-54,58,67-69H,15-16,20,23,26-28,30-32H2,2-13H3,(H,60,70)(H,72,73)/t35?,36-,40+,41?,42+,46-,48+,49+,50+,51+,52-,53-,54+,58?/m1/s1.

What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[[(3S,6S)-6-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-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)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-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 1123.35 g/mol, XLogP of 4.42, 30 rotatable bonds, 5 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)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-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 158589405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).