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

C44H71NO16 — CID 162952267

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

2-[5-hydroxy-6-(hydroxymethyl)-2-(3'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162952267) has the molecular formula C44H71NO16 and a molecular weight of 870.04 g/mol. Its IUPAC name is 2-[5-hydroxy-6-(hydroxymethyl)-2-(3'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[5-hydroxy-6-(hydroxymethyl)-2-(3'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162952267
• Molecular Formula: C44H71NO16
• Molecular Weight: 870.04 g/mol
• Exact Mass: 869.48
• IUPAC Name: 2-[5-hydroxy-6-(hydroxymethyl)-2-(3'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC1CNC2(OC3CC4C5CC=C6CC(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1
• InChI: InChI=1S/C44H71NO16/c1-18-12-29(48)44(45-15-18)19(2)30-27(61-44)14-25-23-7-6-21-13-22(8-10-42(21,4)24(23)9-11-43(25,30)5)57-41-38(60-40-36(54)34(52)31(49)20(3)56-40)37(33(51)28(16-46)58-41)59-39-35(53)32(50)26(47)17-55-39/h6,18-20,22-41,45-54H,7-17H2,1-5H3
• InChIKey: ZDZNHVFIYPMJSA-UHFFFAOYSA-N
• XLogP: -0.60
• TPSA: 258.71 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.04
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-6-(hydroxymethyl)-2-(3'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[5-hydroxy-6-(hydroxymethyl)-2-(3'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 162952267) is 2-[5-hydroxy-6-(hydroxymethyl)-2-(3'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for 2-[5-hydroxy-6-(hydroxymethyl)-2-(3'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CC1CNC2(OC3CC4C5CC=C6CC(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1.

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

The InChIKey is ZDZNHVFIYPMJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H71NO16/c1-18-12-29(48)44(45-15-18)19(2)30-27(61-44)14-25-23-7-6-21-13-22(8-10-42(21,4)24(23)9-11-43(25,30)5)57-41-38(60-40-36(54)34(52)31(49)20(3)56-40)37(33(51)28(16-46)58-41)59-39-35(53)32(50)26(47)17-55-39/h6,18-20,22-41,45-54H,7-17H2,1-5H3.

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

2-[5-hydroxy-6-(hydroxymethyl)-2-(3'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 870.04 g/mol, XLogP of -0.60, 7 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-hydroxy-6-(hydroxymethyl)-2-(3'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162952267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).