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

C39H62O14 — CID 78087992

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

2-[4,5-dihydroxy-6-[3'-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 78087992) has the molecular formula C39H62O14 and a molecular weight of 754.91 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-6-[3'-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[4,5-dihydroxy-6-[3'-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 78087992
• Molecular Formula: C39H62O14
• Molecular Weight: 754.91 g/mol
• Exact Mass: 754.41
• IUPAC Name: 2-[4,5-dihydroxy-6-[3'-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC1OC(OC2C(CO)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C5CC5OC6(OCC(CO)CC6O)C(C)C54)C3)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C39H62O14/c1-17-28-25(53-39(17)27(42)11-19(14-40)16-48-39)13-24-22-6-5-20-12-21(7-9-37(20,3)23(22)8-10-38(24,28)4)50-36-33(47)31(45)34(26(15-41)51-36)52-35-32(46)30(44)29(43)18(2)49-35/h5,17-19,21-36,40-47H,6-16H2,1-4H3
• InChIKey: DMDKEZXMURUUGV-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 217.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.91
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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-6-[3'-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[4,5-dihydroxy-6-[3'-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 78087992) is 2-[4,5-dihydroxy-6-[3'-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for 2-[4,5-dihydroxy-6-[3'-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CC1OC(OC2C(CO)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C5CC5OC6(OCC(CO)CC6O)C(C)C54)C3)C(O)C2O)C(O)C(O)C1O.

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

The InChIKey is DMDKEZXMURUUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62O14/c1-17-28-25(53-39(17)27(42)11-19(14-40)16-48-39)13-24-22-6-5-20-12-21(7-9-37(20,3)23(22)8-10-38(24,28)4)50-36-33(47)31(45)34(26(15-41)51-36)52-35-32(46)30(44)29(43)18(2)49-35/h5,17-19,21-36,40-47H,6-16H2,1-4H3.

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

2-[4,5-dihydroxy-6-[3'-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 754.91 g/mol, XLogP of 0.33, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-dihydroxy-6-[3'-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 78087992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).