[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-(dodecanoylamino)-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

C59H95NO18 — CID 154612289

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-(dodecanoylamino)-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-(dodecanoylamino)-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 154612289) has the molecular formula C59H95NO18 and a molecular weight of 1106.40 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-(dodecanoylamino)-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-(dodecanoylamino)-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: 154612289
• Molecular Formula: C59H95NO18
• Molecular Weight: 1106.40 g/mol
• Exact Mass: 1105.65
• 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-(dodecanoylamino)-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: CCCCCCCCCCCC(=O)N[C@H]1C(CO)O[C@@H](OC(=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@@H]2OC(C)[C@H](O[C@@H]3OC[C@@H](O)C(O)C3O)C(O)C2O)C1O
• InChI: InChI=1S/C59H95NO18/c1-9-10-11-12-13-14-15-16-17-18-40(66)60-41-35(28-61)75-51(48(43(41)68)77-50-46(71)44(69)47(31(2)74-50)76-49-45(70)42(67)34(63)29-73-49)78-52(72)58-24-23-53(3,4)25-33(58)32-19-20-36-54(5,55(32,6)26-38(58)64)22-21-37-57(36,8)56(7)27-39(65)59(37,56)30-62/h19,30-31,33-39,41-51,61,63-65,67-71H,9-18,20-29H2,1-8H3,(H,60,66)/t31?,33?,34-,35?,36?,37-,38?,39+,41+,42?,43?,44?,45?,46?,47+,48?,49+,50+,51+,54-,55-,56?,57?,58-,59+/m1/s1
• InChIKey: GAQGZALDZYFPPM-QHJAOSROSA-N
• XLogP: 3.61
• TPSA: 300.69 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.40
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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-(dodecanoylamino)-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-(dodecanoylamino)-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 154612289) 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-(dodecanoylamino)-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-(dodecanoylamino)-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-(dodecanoylamino)-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 CCCCCCCCCCCC(=O)N[C@H]1C(CO)O[C@@H](OC(=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@@H]2OC(C)[C@H](O[C@@H]3OC[C@@H](O)C(O)C3O)C(O)C2O)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-(dodecanoylamino)-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 GAQGZALDZYFPPM-QHJAOSROSA-N. The full InChI is InChI=1S/C59H95NO18/c1-9-10-11-12-13-14-15-16-17-18-40(66)60-41-35(28-61)75-51(48(43(41)68)77-50-46(71)44(69)47(31(2)74-50)76-49-45(70)42(67)34(63)29-73-49)78-52(72)58-24-23-53(3,4)25-33(58)32-19-20-36-54(5,55(32,6)26-38(58)64)22-21-37-57(36,8)56(7)27-39(65)59(37,56)30-62/h19,30-31,33-39,41-51,61,63-65,67-71H,9-18,20-29H2,1-8H3,(H,60,66)/t31?,33?,34-,35?,36?,37-,38?,39+,41+,42?,43?,44?,45?,46?,47+,48?,49+,50+,51+,54-,55-,56?,57?,58-,59+/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-(dodecanoylamino)-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-(dodecanoylamino)-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 1106.40 g/mol, XLogP of 3.61, 19 rotatable bonds, 10 hydrogen bond donors, and 18 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-(dodecanoylamino)-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 154612289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).