[(2S)-1-[(2S,5S,6S,12S,13R,16S,18R)-16-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpentan-2-yl] acetate

C68H110O33 — CID 22832591

About [(2S)-1-[(2S,5S,6S,12S,13R,16S,18R)-16-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpentan-2-yl] acetate

[(2S)-1-[(2S,5S,6S,12S,13R,16S,18R)-16-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpentan-2-yl] acetate (PubChem CID 22832591) has the molecular formula C68H110O33 and a molecular weight of 1455.59 g/mol. Its IUPAC name is [(2S)-1-[(2S,5S,6S,12S,13R,16S,18R)-16-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpentan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S,5S,6S,12S,13R,16S,18R)-16-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpentan-2-yl] acetate
• PubChem CID: 22832591
• Molecular Formula: C68H110O33
• Molecular Weight: 1455.59 g/mol
• Exact Mass: 1454.69
• IUPAC Name: [(2S)-1-[(2S,5S,6S,12S,13R,16S,18R)-16-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpentan-2-yl] acetate
• SMILES: COC1C(O)[C@H](OC2C(O)[C@H](O[C@@H]3CO[C@@H](OC4C(O)[C@H](O[C@@H]5OC(CO)[C@@H](O)C(O[C@@H]6OC(CO)[C@@H](O)C(OC)C6O)C5O)CO[C@H]4O[C@H]4CC[C@]5(C)[C@@H]6CCC78C(=O)O[C@@](C)(C[C@H](CC(C)C)OC(C)=O)[C@H]7CC[C@@]8(C)C6=CC[C@H]5C4(C)C)C(O)C3O)OC(CO)[C@H]2O)OC(CO)[C@H]1O
• InChI: InChI=1S/C68H110O33/c1-27(2)19-29(90-28(3)73)20-67(8)39-14-17-66(7)31-11-12-38-64(4,5)40(15-16-65(38,6)30(31)13-18-68(39,66)63(85)101-67)97-62-56(46(79)37(26-89-62)96-59-51(84)55(45(78)35(24-72)92-59)99-61-49(82)53(87-10)43(76)33(22-70)94-61)100-57-47(80)41(74)36(25-88-57)95-58-50(83)54(44(77)34(23-71)91-58)98-60-48(81)52(86-9)42(75)32(21-69)93-60/h11,27,29-30,32-62,69-72,74-84H,12-26H2,1-10H3/t29-,30+,32?,33?,34?,35?,36+,37+,38-,39+,40-,41?,42+,43+,44+,45+,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57-,58-,59-,60-,61-,62-,65+,66-,67-,68?/m0/s1
• InChIKey: UTTMVFMTWNLRGZ-NPZPPDJRSA-N
• XLogP: -3.85
• TPSA: 485.27 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 33
• Rotatable Bonds: 23
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1455.59
LogP ≤ 5	-3.85
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,5S,6S,12S,13R,16S,18R)-16-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpentan-2-yl] acetate?

The IUPAC name of [(2S)-1-[(2S,5S,6S,12S,13R,16S,18R)-16-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpentan-2-yl] acetate (CID 22832591) is [(2S)-1-[(2S,5S,6S,12S,13R,16S,18R)-16-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpentan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[(2S,5S,6S,12S,13R,16S,18R)-16-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpentan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[(2S,5S,6S,12S,13R,16S,18R)-16-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpentan-2-yl] acetate is COC1C(O)[C@H](OC2C(O)[C@H](O[C@@H]3CO[C@@H](OC4C(O)[C@H](O[C@@H]5OC(CO)[C@@H](O)C(O[C@@H]6OC(CO)[C@@H](O)C(OC)C6O)C5O)CO[C@H]4O[C@H]4CC[C@]5(C)[C@@H]6CCC78C(=O)O[C@@](C)(C[C@H](CC(C)C)OC(C)=O)[C@H]7CC[C@@]8(C)C6=CC[C@H]5C4(C)C)C(O)C3O)OC(CO)[C@H]2O)OC(CO)[C@H]1O.

What is the InChIKey of [(2S)-1-[(2S,5S,6S,12S,13R,16S,18R)-16-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpentan-2-yl] acetate?

The InChIKey is UTTMVFMTWNLRGZ-NPZPPDJRSA-N. The full InChI is InChI=1S/C68H110O33/c1-27(2)19-29(90-28(3)73)20-67(8)39-14-17-66(7)31-11-12-38-64(4,5)40(15-16-65(38,6)30(31)13-18-68(39,66)63(85)101-67)97-62-56(46(79)37(26-89-62)96-59-51(84)55(45(78)35(24-72)92-59)99-61-49(82)53(87-10)43(76)33(22-70)94-61)100-57-47(80)41(74)36(25-88-57)95-58-50(83)54(44(77)34(23-71)91-58)98-60-48(81)52(86-9)42(75)32(21-69)93-60/h11,27,29-30,32-62,69-72,74-84H,12-26H2,1-10H3/t29-,30+,32?,33?,34?,35?,36+,37+,38-,39+,40-,41?,42+,43+,44+,45+,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57-,58-,59-,60-,61-,62-,65+,66-,67-,68?/m0/s1.

What are the key properties of [(2S)-1-[(2S,5S,6S,12S,13R,16S,18R)-16-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpentan-2-yl] acetate?

[(2S)-1-[(2S,5S,6S,12S,13R,16S,18R)-16-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpentan-2-yl] acetate has a molecular weight of 1455.59 g/mol, XLogP of -3.85, 23 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S,5S,6S,12S,13R,16S,18R)-16-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpentan-2-yl] acetate is sourced from PubChem (CID 22832591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).