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

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

2-[3-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxyoxane-3,4,5-triol (PubChem CID 162994592) has the molecular formula C43H71NO15 and a molecular weight of 842.03 g/mol. Its IUPAC name is 2-[3-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name	2-[3-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxyoxane-3,4,5-triol
PubChem CID	162994592
Molecular Formula	C43H71NO15
Molecular Weight	842.03 g/mol
Exact Mass	841.48
IUPAC Name	2-[3-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxyoxane-3,4,5-triol
SMILES	CC1CCC2(NC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C
InChI	InChI=1S/C43H71NO15/c1-19-7-12-43(44-15-19)20(2)30-28(59-43)14-25-23-6-5-21-13-22(8-10-41(21,3)24(23)9-11-42(25,30)4)55-40-37(58-39-35(52)32(49)27(47)18-54-39)36(33(50)29(16-45)56-40)57-38-34(51)31(48)26(46)17-53-38/h19-40,44-52H,5-18H2,1-4H3
InChIKey	DTLKWZKUAHYQGX-UHFFFAOYSA-N
XLogP	0.12
TPSA	238.48 Å²
H-Bond Donors	9
H-Bond Acceptors	16
Rotatable Bonds	7
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.03
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-[3-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxyoxane-3,4,5-triol (CID 162994592) is 2-[3-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxyoxane-3,4,5-triol.

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

The canonical SMILES for 2-[3-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxyoxane-3,4,5-triol is CC1CCC2(NC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C.

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

The InChIKey is DTLKWZKUAHYQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H71NO15/c1-19-7-12-43(44-15-19)20(2)30-28(59-43)14-25-23-6-5-21-13-22(8-10-41(21,3)24(23)9-11-42(25,30)4)55-40-37(58-39-35(52)32(49)27(47)18-54-39)36(33(50)29(16-45)56-40)57-38-34(51)31(48)26(46)17-53-38/h19-40,44-52H,5-18H2,1-4H3.

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

2-[3-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxyoxane-3,4,5-triol has a molecular weight of 842.03 g/mol, XLogP of 0.12, 7 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 162994592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).