5,5,14-trimethyl-9-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,7,14-tetrol

C26H42O10 — CID 162905924

About 5,5,14-trimethyl-9-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,7,14-tetrol

5,5,14-trimethyl-9-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,7,14-tetrol (PubChem CID 162905924) has the molecular formula C26H42O10 and a molecular weight of 514.61 g/mol. Its IUPAC name is 5,5,14-trimethyl-9-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,7,14-tetrol.

Molecular Properties

• Compound Name: 5,5,14-trimethyl-9-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,7,14-tetrol
• PubChem CID: 162905924
• Molecular Formula: C26H42O10
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.28
• IUPAC Name: 5,5,14-trimethyl-9-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,7,14-tetrol
• SMILES: C=C1C2CCC3CC2(CC(O)C2(O)C1C(O)C(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O
• InChI: InChI=1S/C26H42O10/c1-11-13-6-5-12-7-25(13,10-24(12,4)33)8-15(28)26(34)16(11)18(30)21(23(26,2)3)36-22-20(32)19(31)17(29)14(9-27)35-22/h12-22,27-34H,1,5-10H2,2-4H3
• InChIKey: ZMBBDFIQIZOTQT-UHFFFAOYSA-N
• XLogP: -1.20
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5,14-trimethyl-9-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,7,14-tetrol?

The IUPAC name of 5,5,14-trimethyl-9-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,7,14-tetrol (CID 162905924) is 5,5,14-trimethyl-9-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,7,14-tetrol.

What is the SMILES notation for 5,5,14-trimethyl-9-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,7,14-tetrol?

The canonical SMILES for 5,5,14-trimethyl-9-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,7,14-tetrol is C=C1C2CCC3CC2(CC(O)C2(O)C1C(O)C(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O.

What is the InChIKey of 5,5,14-trimethyl-9-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,7,14-tetrol?

The InChIKey is ZMBBDFIQIZOTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O10/c1-11-13-6-5-12-7-25(13,10-24(12,4)33)8-15(28)26(34)16(11)18(30)21(23(26,2)3)36-22-20(32)19(31)17(29)14(9-27)35-22/h12-22,27-34H,1,5-10H2,2-4H3.

What are the key properties of 5,5,14-trimethyl-9-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,7,14-tetrol?

5,5,14-trimethyl-9-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,7,14-tetrol has a molecular weight of 514.61 g/mol, XLogP of -1.20, 3 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,14-trimethyl-9-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,7,14-tetrol is sourced from PubChem (CID 162905924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).