6-[(16-hydroxy-7,9-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-13-yl)methoxy]-3-[3-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4,5-triol

C51H80O24 — CID 162817613

About 6-[(16-hydroxy-7,9-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-13-yl)methoxy]-3-[3-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4,5-triol

6-[(16-hydroxy-7,9-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-13-yl)methoxy]-3-[3-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162817613) has the molecular formula C51H80O24 and a molecular weight of 1077.18 g/mol. Its IUPAC name is 6-[(16-hydroxy-7,9-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-13-yl)methoxy]-3-[3-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 6-[(16-hydroxy-7,9-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-13-yl)methoxy]-3-[3-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162817613
• Molecular Formula: C51H80O24
• Molecular Weight: 1077.18 g/mol
• Exact Mass: 1076.50
• IUPAC Name: 6-[(16-hydroxy-7,9-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-13-yl)methoxy]-3-[3-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(COC5OC(CO)C(O)(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C4CCC3(C)C1C2C
• InChI: InChI=1S/C51H80O24/c1-20-7-12-50(67-18-20)21(2)32-28(74-50)14-27-25-6-5-23-13-24(55)8-11-49(23,26(25)9-10-48(27,32)4)19-66-44-40(63)43(64)51(65,31(17-54)71-44)75-47-39(62)42(73-46-38(61)36(59)34(57)29(15-52)69-46)41(30(16-53)70-47)72-45-37(60)35(58)33(56)22(3)68-45/h5,21-22,24-47,52-65H,1,6-19H2,2-4H3
• InChIKey: IMGNAZDPUFFGSQ-UHFFFAOYSA-N
• XLogP: -3.75
• TPSA: 375.52 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.18
LogP ≤ 5	-3.75
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(16-hydroxy-7,9-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-13-yl)methoxy]-3-[3-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 6-[(16-hydroxy-7,9-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-13-yl)methoxy]-3-[3-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4,5-triol (CID 162817613) is 6-[(16-hydroxy-7,9-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-13-yl)methoxy]-3-[3-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for 6-[(16-hydroxy-7,9-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-13-yl)methoxy]-3-[3-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4,5-triol is C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(COC5OC(CO)C(O)(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C4CCC3(C)C1C2C.

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

The InChIKey is IMGNAZDPUFFGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H80O24/c1-20-7-12-50(67-18-20)21(2)32-28(74-50)14-27-25-6-5-23-13-24(55)8-11-49(23,26(25)9-10-48(27,32)4)19-66-44-40(63)43(64)51(65,31(17-54)71-44)75-47-39(62)42(73-46-38(61)36(59)34(57)29(15-52)69-46)41(30(16-53)70-47)72-45-37(60)35(58)33(56)22(3)68-45/h5,21-22,24-47,52-65H,1,6-19H2,2-4H3.

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

6-[(16-hydroxy-7,9-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-13-yl)methoxy]-3-[3-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1077.18 g/mol, XLogP of -3.75, 12 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(16-hydroxy-7,9-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-13-yl)methoxy]-3-[3-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162817613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).