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

C38H60O12 — CID 163036069

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

2-[3,5-dihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 163036069) has the molecular formula C38H60O12 and a molecular weight of 708.89 g/mol. Its IUPAC name is 2-[3,5-dihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[3,5-dihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 163036069
• Molecular Formula: C38H60O12
• Molecular Weight: 708.89 g/mol
• Exact Mass: 708.41
• IUPAC Name: 2-[3,5-dihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(OC6OCC(O)C(OC7OC(C)C(O)C(O)C7O)C6O)C5(C)C4CCC3(C)C1C2C
• InChI: InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-34-32(44)33(25(40)16-45-34)49-35-31(43)30(42)29(41)19(3)47-35/h6,17-19,21-35,39-44H,7-16H2,1-5H3
• InChIKey: FAEBSQYKLVKRMV-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 176.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.89
LogP ≤ 5	2.00
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-[3,5-dihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[3,5-dihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (CID 163036069) is 2-[3,5-dihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for 2-[3,5-dihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(OC6OCC(O)C(OC7OC(C)C(O)C(O)C7O)C6O)C5(C)C4CCC3(C)C1C2C.

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

The InChIKey is FAEBSQYKLVKRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-34-32(44)33(25(40)16-45-34)49-35-31(43)30(42)29(41)19(3)47-35/h6,17-19,21-35,39-44H,7-16H2,1-5H3.

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

2-[3,5-dihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 708.89 g/mol, XLogP of 2.00, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163036069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).