[(2R,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(4R,5S,6S,7R,9R,15R,16R)-4-acetyloxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;(2R,3R)-2,3-dihydroxybutanedioic acid

C57H93NO25 — CID 171329402

About [(2R,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(4R,5S,6S,7R,9R,15R,16R)-4-acetyloxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;(2R,3R)-2,3-dihydroxybutanedioic acid

[(2R,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(4R,5S,6S,7R,9R,15R,16R)-4-acetyloxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 171329402) has the molecular formula C57H93NO25 and a molecular weight of 1192.35 g/mol. Its IUPAC name is [(2R,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(4R,5S,6S,7R,9R,15R,16R)-4-acetyloxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(4R,5S,6S,7R,9R,15R,16R)-4-acetyloxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;(2R,3R)-2,3-dihydroxybutanedioic acid
• PubChem CID: 171329402
• Molecular Formula: C57H93NO25
• Molecular Weight: 1192.35 g/mol
• Exact Mass: 1191.60
• IUPAC Name: [(2R,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(4R,5S,6S,7R,9R,15R,16R)-4-acetyloxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;(2R,3R)-2,3-dihydroxybutanedioic acid
• SMILES: CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3C[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C53H87NO19.C4H6O6/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)32(8)66-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(31(7)39(68-34(10)56)25-41(59)69-38)72-51-45(61)43(54(12)13)47(33(9)67-51)71-42-24-30(6)50(53(11,62)73-42)70-40(58)21-27(2)3;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3;1-2,5-6H,(H,7,8)(H,9,10)/t29-,30-,31+,32-,33-,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-;1-,2-/m11/s1
• InChIKey: AFSPTAFROVRVPX-JTGXSWPPSA-N
• XLogP: 2.08
• TPSA: 365.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.35
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(4R,5S,6S,7R,9R,15R,16R)-4-acetyloxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;(2R,3R)-2,3-dihydroxybutanedioic acid?

The IUPAC name of [(2R,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(4R,5S,6S,7R,9R,15R,16R)-4-acetyloxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 171329402) is [(2R,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(4R,5S,6S,7R,9R,15R,16R)-4-acetyloxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;(2R,3R)-2,3-dihydroxybutanedioic acid.

What is the SMILES notation for [(2R,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(4R,5S,6S,7R,9R,15R,16R)-4-acetyloxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;(2R,3R)-2,3-dihydroxybutanedioic acid?

The canonical SMILES for [(2R,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(4R,5S,6S,7R,9R,15R,16R)-4-acetyloxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;(2R,3R)-2,3-dihydroxybutanedioic acid is CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3C[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of [(2R,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(4R,5S,6S,7R,9R,15R,16R)-4-acetyloxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;(2R,3R)-2,3-dihydroxybutanedioic acid?

The InChIKey is AFSPTAFROVRVPX-JTGXSWPPSA-N. The full InChI is InChI=1S/C53H87NO19.C4H6O6/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)32(8)66-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(31(7)39(68-34(10)56)25-41(59)69-38)72-51-45(61)43(54(12)13)47(33(9)67-51)71-42-24-30(6)50(53(11,62)73-42)70-40(58)21-27(2)3;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3;1-2,5-6H,(H,7,8)(H,9,10)/t29-,30-,31+,32-,33-,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-;1-,2-/m11/s1.

What are the key properties of [(2R,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(4R,5S,6S,7R,9R,15R,16R)-4-acetyloxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;(2R,3R)-2,3-dihydroxybutanedioic acid?

[(2R,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(4R,5S,6S,7R,9R,15R,16R)-4-acetyloxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 1192.35 g/mol, XLogP of 2.08, 20 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(4R,5S,6S,7R,9R,15R,16R)-4-acetyloxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 171329402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).