6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one

C33H52O15 — CID 163032176

About 6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one

6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one (PubChem CID 163032176) has the molecular formula C33H52O15 and a molecular weight of 688.76 g/mol. Its IUPAC name is 6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one.

Molecular Properties

• Compound Name: 6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one
• PubChem CID: 163032176
• Molecular Formula: C33H52O15
• Molecular Weight: 688.76 g/mol
• Exact Mass: 688.33
• IUPAC Name: 6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one
• SMILES: C=C(CCC1(O)OC2CC3C4C(O)C(=O)C5(O)C(O)C(O)C(O)C(O)C5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C33H52O15/c1-12(11-46-29-25(40)22(37)20(35)17(10-34)47-29)5-8-32(44)13(2)19-16(48-32)9-15-18-14(6-7-30(15,19)3)31(4)26(41)23(38)24(39)28(43)33(31,45)27(42)21(18)36/h13-26,28-29,34-41,43-45H,1,5-11H2,2-4H3
• InChIKey: WIBHYPGBYXGLMP-UHFFFAOYSA-N
• XLogP: -3.33
• TPSA: 267.29 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.76
LogP ≤ 5	-3.33
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one?

The IUPAC name of 6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one (CID 163032176) is 6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one.

What is the SMILES notation for 6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one?

The canonical SMILES for 6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one is C=C(CCC1(O)OC2CC3C4C(O)C(=O)C5(O)C(O)C(O)C(O)C(O)C5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one?

The InChIKey is WIBHYPGBYXGLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O15/c1-12(11-46-29-25(40)22(37)20(35)17(10-34)47-29)5-8-32(44)13(2)19-16(48-32)9-15-18-14(6-7-30(15,19)3)31(4)26(41)23(38)24(39)28(43)33(31,45)27(42)21(18)36/h13-26,28-29,34-41,43-45H,1,5-11H2,2-4H3.

What are the key properties of 6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one?

6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one has a molecular weight of 688.76 g/mol, XLogP of -3.33, 7 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one is sourced from PubChem (CID 163032176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).