16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-(4-hydroxy-4-methylpent-2-enyl)-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione

C53H82O22 — CID 163113592

About 16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-(4-hydroxy-4-methylpent-2-enyl)-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione

16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-(4-hydroxy-4-methylpent-2-enyl)-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione (PubChem CID 163113592) has the molecular formula C53H82O22 and a molecular weight of 1071.22 g/mol. Its IUPAC name is 16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-(4-hydroxy-4-methylpent-2-enyl)-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione.

Molecular Properties

• Compound Name: 16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-(4-hydroxy-4-methylpent-2-enyl)-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione
• PubChem CID: 163113592
• Molecular Formula: C53H82O22
• Molecular Weight: 1071.22 g/mol
• Exact Mass: 1070.53
• IUPAC Name: 16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-(4-hydroxy-4-methylpent-2-enyl)-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione
• SMILES: COC1C(O)C(CO)OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC5CCC6(C)C7=CCC89C(=O)OC(C)(CC=CC(C)(C)O)C8C(=O)CC9(C)C7CCC6C5(C)C)OCC(O)C4O)C(O)C3O)C2O)C1O
• InChI: InChI=1S/C53H82O22/c1-23-38(72-43-36(62)39(28(57)22-67-43)73-45-37(63)40(66-9)33(59)29(20-54)70-45)34(60)35(61)44(69-23)74-41-32(58)27(56)21-68-46(41)71-31-14-17-50(6)24-13-18-53-42(52(8,75-47(53)64)16-10-15-48(2,3)65)26(55)19-51(53,7)25(24)11-12-30(50)49(31,4)5/h10,13,15,23,25,27-46,54,56-63,65H,11-12,14,16-22H2,1-9H3
• InChIKey: SQQFSNXPKIMPTN-UHFFFAOYSA-N
• XLogP: -0.60
• TPSA: 328.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.22
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', '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-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-(4-hydroxy-4-methylpent-2-enyl)-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione?

The IUPAC name of 16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-(4-hydroxy-4-methylpent-2-enyl)-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione (CID 163113592) is 16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-(4-hydroxy-4-methylpent-2-enyl)-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione.

What is the SMILES notation for 16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-(4-hydroxy-4-methylpent-2-enyl)-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione?

The canonical SMILES for 16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-(4-hydroxy-4-methylpent-2-enyl)-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione is COC1C(O)C(CO)OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC5CCC6(C)C7=CCC89C(=O)OC(C)(CC=CC(C)(C)O)C8C(=O)CC9(C)C7CCC6C5(C)C)OCC(O)C4O)C(O)C3O)C2O)C1O.

What is the InChIKey of 16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-(4-hydroxy-4-methylpent-2-enyl)-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione?

The InChIKey is SQQFSNXPKIMPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H82O22/c1-23-38(72-43-36(62)39(28(57)22-67-43)73-45-37(63)40(66-9)33(59)29(20-54)70-45)34(60)35(61)44(69-23)74-41-32(58)27(56)21-68-46(41)71-31-14-17-50(6)24-13-18-53-42(52(8,75-47(53)64)16-10-15-48(2,3)65)26(55)19-51(53,7)25(24)11-12-30(50)49(31,4)5/h10,13,15,23,25,27-46,54,56-63,65H,11-12,14,16-22H2,1-9H3.

What are the key properties of 16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-(4-hydroxy-4-methylpent-2-enyl)-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione?

16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-(4-hydroxy-4-methylpent-2-enyl)-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione has a molecular weight of 1071.22 g/mol, XLogP of -0.60, 13 rotatable bonds, 10 hydrogen bond donors, and 22 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-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-(4-hydroxy-4-methylpent-2-enyl)-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione is sourced from PubChem (CID 163113592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).