2-[[5-[(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

C41H68O9 — CID 163035142

About 2-[[5-[(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

2-[[5-[(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (PubChem CID 163035142) has the molecular formula C41H68O9 and a molecular weight of 704.99 g/mol. Its IUPAC name is 2-[[5-[(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[5-[(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 163035142
• Molecular Formula: C41H68O9
• Molecular Weight: 704.99 g/mol
• Exact Mass: 704.49
• IUPAC Name: 2-[[5-[(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES: CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OC(C)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C
• InChI: InChI=1S/C41H68O9/c1-21-12-15-38(6)18-19-40(8)24(29(38)22(21)2)10-11-27-39(7)16-14-28(37(4,5)26(39)13-17-41(27,40)9)50-36-33(45)31(43)25(49-36)20-47-35-34(46)32(44)30(42)23(3)48-35/h10,21-23,25-36,42-46H,11-20H2,1-9H3
• InChIKey: VEZHTKSGZUZCEY-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 138.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.99
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[[5-[(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (CID 163035142) is 2-[[5-[(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[[5-[(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[[5-[(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OC(C)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C.

What is the InChIKey of 2-[[5-[(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The InChIKey is VEZHTKSGZUZCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68O9/c1-21-12-15-38(6)18-19-40(8)24(29(38)22(21)2)10-11-27-39(7)16-14-28(37(4,5)26(39)13-17-41(27,40)9)50-36-33(45)31(43)25(49-36)20-47-35-34(46)32(44)30(42)23(3)48-35/h10,21-23,25-36,42-46H,11-20H2,1-9H3.

What are the key properties of 2-[[5-[(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

2-[[5-[(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 704.99 g/mol, XLogP of 5.34, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163035142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).