2-[4,5-dihydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C39H60O12 — CID 162926612

About 2-[4,5-dihydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

2-[4,5-dihydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162926612) has the molecular formula C39H60O12 and a molecular weight of 720.90 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[4,5-dihydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162926612
• Molecular Formula: C39H60O12
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.41
• IUPAC Name: 2-[4,5-dihydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(OC6OC(C)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2C
• InChI: InChI=1S/C39H60O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(40)14-27(38(21,6)24(23)10-11-37(25,28)5)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/h7,18-20,22-36,40-45H,1,8-16H2,2-6H3
• InChIKey: KFXFIROSEPLSQG-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 176.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.90
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dihydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[4,5-dihydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 162926612) is 2-[4,5-dihydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[4,5-dihydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[4,5-dihydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(OC6OC(C)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2C.

What is the InChIKey of 2-[4,5-dihydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is KFXFIROSEPLSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(40)14-27(38(21,6)24(23)10-11-37(25,28)5)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/h7,18-20,22-36,40-45H,1,8-16H2,2-6H3.

What are the key properties of 2-[4,5-dihydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

2-[4,5-dihydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 720.90 g/mol, XLogP of 2.31, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-dihydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162926612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).