[16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate

C56H88O27S — CID 74334130

About [16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate

[16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate (PubChem CID 74334130) has the molecular formula C56H88O27S and a molecular weight of 1225.36 g/mol. Its IUPAC name is [16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate.

Molecular Properties

• Compound Name: [16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
• PubChem CID: 74334130
• Molecular Formula: C56H88O27S
• Molecular Weight: 1225.36 g/mol
• Exact Mass: 1224.52
• IUPAC Name: [16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
• SMILES: C=C(C)CCCC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(OC6OCC(OS(=O)(=O)O)C(O)C6OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(OC)C8O)C7O)C(O)C6O)CCC45C)C2(C)CC(OC(C)=O)C13
• InChI: InChI=1S/C56H88O27S/c1-24(2)11-10-16-55(8)46-28(74-25(3)60)19-54(7)27-12-13-33-52(4,5)34(15-17-53(33,6)26(27)14-18-56(46,54)51(68)82-55)78-50-45(37(63)32(23-73-50)83-84(69,70)71)81-47-39(65)38(64)42(31(22-59)77-47)79-49-41(67)44(36(62)30(21-58)76-49)80-48-40(66)43(72-9)35(61)29(20-57)75-48/h12,26,28-50,57-59,61-67H,1,10-11,13-23H2,2-9H3,(H,69,70,71)
• InChIKey: XPXUVHBVDYEUGB-UHFFFAOYSA-N
• XLogP: -1.05
• TPSA: 401.57 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.36
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate (CID 74334130) is [16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate.

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

The canonical SMILES for [16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate is C=C(C)CCCC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(OC6OCC(OS(=O)(=O)O)C(O)C6OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(OC)C8O)C7O)C(O)C6O)CCC45C)C2(C)CC(OC(C)=O)C13.

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

The InChIKey is XPXUVHBVDYEUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H88O27S/c1-24(2)11-10-16-55(8)46-28(74-25(3)60)19-54(7)27-12-13-33-52(4,5)34(15-17-53(33,6)26(27)14-18-56(46,54)51(68)82-55)78-50-45(37(63)32(23-73-50)83-84(69,70)71)81-47-39(65)38(64)42(31(22-59)77-47)79-49-41(67)44(36(62)30(21-58)76-49)80-48-40(66)43(72-9)35(61)29(20-57)75-48/h12,26,28-50,57-59,61-67H,1,10-11,13-23H2,2-9H3,(H,69,70,71).

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

[16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate has a molecular weight of 1225.36 g/mol, XLogP of -1.05, 19 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate is sourced from PubChem (CID 74334130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).