7,9,13-trimethyl-5'-methylidene-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,14,15-triol

C33H50O11 — CID 85262211

About 7,9,13-trimethyl-5'-methylidene-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,14,15-triol

7,9,13-trimethyl-5'-methylidene-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,14,15-triol (PubChem CID 85262211) has the molecular formula C33H50O11 and a molecular weight of 622.75 g/mol. Its IUPAC name is 7,9,13-trimethyl-5'-methylidene-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,14,15-triol.

Molecular Properties

• Compound Name: 7,9,13-trimethyl-5'-methylidene-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,14,15-triol
• PubChem CID: 85262211
• Molecular Formula: C33H50O11
• Molecular Weight: 622.75 g/mol
• Exact Mass: 622.34
• IUPAC Name: 7,9,13-trimethyl-5'-methylidene-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,14,15-triol
• SMILES: C=C1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5(C)C4CC(O)C3(C)C1C2C
• InChI: InChI=1S/C33H50O11/c1-14-7-8-33(41-13-14)15(2)24-20(44-33)10-18-17-6-5-16-9-21(42-30-28(39)27(38)25(36)22(12-34)43-30)26(37)29(40)31(16,3)19(17)11-23(35)32(18,24)4/h5,15,17-30,34-40H,1,6-13H2,2-4H3
• InChIKey: ANCQIDSJNSDSAK-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.75
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,9,13-trimethyl-5'-methylidene-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,14,15-triol?

The IUPAC name of 7,9,13-trimethyl-5'-methylidene-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,14,15-triol (CID 85262211) is 7,9,13-trimethyl-5'-methylidene-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,14,15-triol.

What is the SMILES notation for 7,9,13-trimethyl-5'-methylidene-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,14,15-triol?

The canonical SMILES for 7,9,13-trimethyl-5'-methylidene-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,14,15-triol is C=C1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5(C)C4CC(O)C3(C)C1C2C.

What is the InChIKey of 7,9,13-trimethyl-5'-methylidene-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,14,15-triol?

The InChIKey is ANCQIDSJNSDSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O11/c1-14-7-8-33(41-13-14)15(2)24-20(44-33)10-18-17-6-5-16-9-21(42-30-28(39)27(38)25(36)22(12-34)43-30)26(37)29(40)31(16,3)19(17)11-23(35)32(18,24)4/h5,15,17-30,34-40H,1,6-13H2,2-4H3.

What are the key properties of 7,9,13-trimethyl-5'-methylidene-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,14,15-triol?

7,9,13-trimethyl-5'-methylidene-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,14,15-triol has a molecular weight of 622.75 g/mol, XLogP of 0.37, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7,9,13-trimethyl-5'-methylidene-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,14,15-triol is sourced from PubChem (CID 85262211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).