16-hydroxy-7,9,13-trimethyl-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one

C28H44O8 — CID 162859571

About 16-hydroxy-7,9,13-trimethyl-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one

16-hydroxy-7,9,13-trimethyl-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one (PubChem CID 162859571) has the molecular formula C28H44O8 and a molecular weight of 508.65 g/mol. Its IUPAC name is 16-hydroxy-7,9,13-trimethyl-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one.

Molecular Properties

• Compound Name: 16-hydroxy-7,9,13-trimethyl-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
• PubChem CID: 162859571
• Molecular Formula: C28H44O8
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.30
• IUPAC Name: 16-hydroxy-7,9,13-trimethyl-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
• SMILES: CC1OC(OC2CC3C(CCC4(C)C3CC3OC(=O)C(C)C34)C3(C)CCC(O)CC23)C(O)C(O)C1O
• InChI: InChI=1S/C28H44O8/c1-12-21-20(35-25(12)33)11-17-15-10-19(36-26-24(32)23(31)22(30)13(2)34-26)18-9-14(29)5-7-27(18,3)16(15)6-8-28(17,21)4/h12-24,26,29-32H,5-11H2,1-4H3
• InChIKey: OVTPUSXJHIOUBO-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 125.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-7,9,13-trimethyl-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one?

The IUPAC name of 16-hydroxy-7,9,13-trimethyl-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one (CID 162859571) is 16-hydroxy-7,9,13-trimethyl-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one.

What is the SMILES notation for 16-hydroxy-7,9,13-trimethyl-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one?

The canonical SMILES for 16-hydroxy-7,9,13-trimethyl-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one is CC1OC(OC2CC3C(CCC4(C)C3CC3OC(=O)C(C)C34)C3(C)CCC(O)CC23)C(O)C(O)C1O.

What is the InChIKey of 16-hydroxy-7,9,13-trimethyl-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one?

The InChIKey is OVTPUSXJHIOUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O8/c1-12-21-20(35-25(12)33)11-17-15-10-19(36-26-24(32)23(31)22(30)13(2)34-26)18-9-14(29)5-7-27(18,3)16(15)6-8-28(17,21)4/h12-24,26,29-32H,5-11H2,1-4H3.

What are the key properties of 16-hydroxy-7,9,13-trimethyl-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one?

16-hydroxy-7,9,13-trimethyl-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one has a molecular weight of 508.65 g/mol, XLogP of 2.00, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16-hydroxy-7,9,13-trimethyl-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one is sourced from PubChem (CID 162859571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).