[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[6-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]hexanoylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,5R,6S,7S,20R)-6-formyl-7,21-dihydroxy-1,2,9,10,17,17-hexamethylhexacyclo[12.8.0.02,11.05,10.06,9.015,20]docos-13-ene-20-carboxylate

C68H94N2O22 — CID 154612295

About [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[6-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]hexanoylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,5R,6S,7S,20R)-6-formyl-7,21-dihydroxy-1,2,9,10,17,17-hexamethylhexacyclo[12.8.0.02,11.05,10.06,9.015,20]docos-13-ene-20-carboxylate

[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[6-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]hexanoylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,5R,6S,7S,20R)-6-formyl-7,21-dihydroxy-1,2,9,10,17,17-hexamethylhexacyclo[12.8.0.02,11.05,10.06,9.015,20]docos-13-ene-20-carboxylate (PubChem CID 154612295) has the molecular formula C68H94N2O22 and a molecular weight of 1291.49 g/mol. Its IUPAC name is [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[6-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]hexanoylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,5R,6S,7S,20R)-6-formyl-7,21-dihydroxy-1,2,9,10,17,17-hexamethylhexacyclo[12.8.0.02,11.05,10.06,9.015,20]docos-13-ene-20-carboxylate.

Molecular Properties

• Compound Name: [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[6-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]hexanoylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,5R,6S,7S,20R)-6-formyl-7,21-dihydroxy-1,2,9,10,17,17-hexamethylhexacyclo[12.8.0.02,11.05,10.06,9.015,20]docos-13-ene-20-carboxylate
• PubChem CID: 154612295
• Molecular Formula: C68H94N2O22
• Molecular Weight: 1291.49 g/mol
• Exact Mass: 1290.63
• IUPAC Name: [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[6-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]hexanoylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,5R,6S,7S,20R)-6-formyl-7,21-dihydroxy-1,2,9,10,17,17-hexamethylhexacyclo[12.8.0.02,11.05,10.06,9.015,20]docos-13-ene-20-carboxylate
• SMILES: CC1O[C@@H](OC2C(O)[C@@H](NC(=O)CCCCCNC(=O)c3ccc(COc4cccc(O)c4C=O)cc3)C(CO)O[C@H]2OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)[C@@H](CC[C@@]4(C)[C@]2(C)CC3O)[C@@]2(C=O)[C@@H](O)CC52C)C(O)C(O)[C@H]1O[C@@H]1OC[C@@H](O)C(O)C1O
• InChI: InChI=1S/C68H94N2O22/c1-34-55(90-58-53(82)50(79)41(75)32-87-58)52(81)54(83)59(88-34)91-56-51(80)49(70-48(78)14-9-8-10-25-69-57(84)36-17-15-35(16-18-36)31-86-42-13-11-12-40(74)37(42)29-71)43(30-72)89-60(56)92-61(85)67-24-23-62(2,3)26-39(67)38-19-20-44-63(4,64(38,5)27-46(67)76)22-21-45-66(44,7)65(6)28-47(77)68(45,65)33-73/h11-13,15-19,29,33-34,39,41,43-47,49-56,58-60,72,74-77,79-83H,8-10,14,20-28,30-32H2,1-7H3,(H,69,84)(H,70,78)/t34?,39?,41-,43?,44?,45-,46?,47+,49+,50?,51?,52?,53?,54?,55+,56?,58+,59+,60+,63-,64-,65?,66?,67-,68+/m1/s1
• InChIKey: GDZHREVBXXBTEJ-MARMJOBJSA-N
• XLogP: 2.78
• TPSA: 376.32 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.49
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[6-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]hexanoylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,5R,6S,7S,20R)-6-formyl-7,21-dihydroxy-1,2,9,10,17,17-hexamethylhexacyclo[12.8.0.02,11.05,10.06,9.015,20]docos-13-ene-20-carboxylate?

The IUPAC name of [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[6-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]hexanoylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,5R,6S,7S,20R)-6-formyl-7,21-dihydroxy-1,2,9,10,17,17-hexamethylhexacyclo[12.8.0.02,11.05,10.06,9.015,20]docos-13-ene-20-carboxylate (CID 154612295) is [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[6-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]hexanoylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,5R,6S,7S,20R)-6-formyl-7,21-dihydroxy-1,2,9,10,17,17-hexamethylhexacyclo[12.8.0.02,11.05,10.06,9.015,20]docos-13-ene-20-carboxylate.

What is the SMILES notation for [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[6-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]hexanoylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,5R,6S,7S,20R)-6-formyl-7,21-dihydroxy-1,2,9,10,17,17-hexamethylhexacyclo[12.8.0.02,11.05,10.06,9.015,20]docos-13-ene-20-carboxylate?

The canonical SMILES for [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[6-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]hexanoylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,5R,6S,7S,20R)-6-formyl-7,21-dihydroxy-1,2,9,10,17,17-hexamethylhexacyclo[12.8.0.02,11.05,10.06,9.015,20]docos-13-ene-20-carboxylate is CC1O[C@@H](OC2C(O)[C@@H](NC(=O)CCCCCNC(=O)c3ccc(COc4cccc(O)c4C=O)cc3)C(CO)O[C@H]2OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)[C@@H](CC[C@@]4(C)[C@]2(C)CC3O)[C@@]2(C=O)[C@@H](O)CC52C)C(O)C(O)[C@H]1O[C@@H]1OC[C@@H](O)C(O)C1O.

What is the InChIKey of [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[6-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]hexanoylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,5R,6S,7S,20R)-6-formyl-7,21-dihydroxy-1,2,9,10,17,17-hexamethylhexacyclo[12.8.0.02,11.05,10.06,9.015,20]docos-13-ene-20-carboxylate?

The InChIKey is GDZHREVBXXBTEJ-MARMJOBJSA-N. The full InChI is InChI=1S/C68H94N2O22/c1-34-55(90-58-53(82)50(79)41(75)32-87-58)52(81)54(83)59(88-34)91-56-51(80)49(70-48(78)14-9-8-10-25-69-57(84)36-17-15-35(16-18-36)31-86-42-13-11-12-40(74)37(42)29-71)43(30-72)89-60(56)92-61(85)67-24-23-62(2,3)26-39(67)38-19-20-44-63(4,64(38,5)27-46(67)76)22-21-45-66(44,7)65(6)28-47(77)68(45,65)33-73/h11-13,15-19,29,33-34,39,41,43-47,49-56,58-60,72,74-77,79-83H,8-10,14,20-28,30-32H2,1-7H3,(H,69,84)(H,70,78)/t34?,39?,41-,43?,44?,45-,46?,47+,49+,50?,51?,52?,53?,54?,55+,56?,58+,59+,60+,63-,64-,65?,66?,67-,68+/m1/s1.

What are the key properties of [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[6-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]hexanoylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,5R,6S,7S,20R)-6-formyl-7,21-dihydroxy-1,2,9,10,17,17-hexamethylhexacyclo[12.8.0.02,11.05,10.06,9.015,20]docos-13-ene-20-carboxylate?

[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[6-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]hexanoylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,5R,6S,7S,20R)-6-formyl-7,21-dihydroxy-1,2,9,10,17,17-hexamethylhexacyclo[12.8.0.02,11.05,10.06,9.015,20]docos-13-ene-20-carboxylate has a molecular weight of 1291.49 g/mol, XLogP of 2.78, 20 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[6-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]hexanoylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,5R,6S,7S,20R)-6-formyl-7,21-dihydroxy-1,2,9,10,17,17-hexamethylhexacyclo[12.8.0.02,11.05,10.06,9.015,20]docos-13-ene-20-carboxylate is sourced from PubChem (CID 154612295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).