(6R,7S,9S,13R,15R,18R)-16-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one

C49H78O24 — CID 127253717

About (6R,7S,9S,13R,15R,18R)-16-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one

(6R,7S,9S,13R,15R,18R)-16-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one (PubChem CID 127253717) has the molecular formula C49H78O24 and a molecular weight of 1051.14 g/mol. Its IUPAC name is (6R,7S,9S,13R,15R,18R)-16-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one.

Molecular Properties

• Compound Name: (6R,7S,9S,13R,15R,18R)-16-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
• PubChem CID: 127253717
• Molecular Formula: C49H78O24
• Molecular Weight: 1051.14 g/mol
• Exact Mass: 1050.49
• IUPAC Name: (6R,7S,9S,13R,15R,18R)-16-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
• SMILES: CC1CC[C@@]2(OC1)OC1CC3C4CC(=O)[C@@]5(O)CC(O[C@H]6OC(CO)[C@H](O[C@@H]7OC[C@@H](O)C(O[C@@H]8OC[C@@H](O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)[C@H](O)C[C@]5(C)C4CC[C@]3(C)C1C2C
• InChI: InChI=1S/C49H78O24/c1-18-5-8-49(66-15-18)19(2)31-26(73-49)10-22-20-9-30(55)48(63)12-27(23(52)11-47(48,4)21(20)6-7-46(22,31)3)67-43-38(62)35(59)40(29(14-51)69-43)71-45-41(72-44-37(61)34(58)33(57)28(13-50)68-44)39(25(54)17-65-45)70-42-36(60)32(56)24(53)16-64-42/h18-29,31-45,50-54,56-63H,5-17H2,1-4H3/t18?,19?,20?,21?,22?,23-,24-,25-,26?,27?,28?,29?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40+,41?,42+,43+,44?,45+,46+,47-,48+,49-/m1/s1
• InChIKey: ZLJCBUYEMINKJV-KCMAYELNSA-N
• XLogP: -4.37
• TPSA: 372.36 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.14
LogP ≤ 5	-4.37
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7S,9S,13R,15R,18R)-16-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one?

The IUPAC name of (6R,7S,9S,13R,15R,18R)-16-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one (CID 127253717) is (6R,7S,9S,13R,15R,18R)-16-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one.

What is the SMILES notation for (6R,7S,9S,13R,15R,18R)-16-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one?

The canonical SMILES for (6R,7S,9S,13R,15R,18R)-16-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one is CC1CC[C@@]2(OC1)OC1CC3C4CC(=O)[C@@]5(O)CC(O[C@H]6OC(CO)[C@H](O[C@@H]7OC[C@@H](O)C(O[C@@H]8OC[C@@H](O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)[C@H](O)C[C@]5(C)C4CC[C@]3(C)C1C2C.

What is the InChIKey of (6R,7S,9S,13R,15R,18R)-16-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one?

The InChIKey is ZLJCBUYEMINKJV-KCMAYELNSA-N. The full InChI is InChI=1S/C49H78O24/c1-18-5-8-49(66-15-18)19(2)31-26(73-49)10-22-20-9-30(55)48(63)12-27(23(52)11-47(48,4)21(20)6-7-46(22,31)3)67-43-38(62)35(59)40(29(14-51)69-43)71-45-41(72-44-37(61)34(58)33(57)28(13-50)68-44)39(25(54)17-65-45)70-42-36(60)32(56)24(53)16-64-42/h18-29,31-45,50-54,56-63H,5-17H2,1-4H3/t18?,19?,20?,21?,22?,23-,24-,25-,26?,27?,28?,29?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40+,41?,42+,43+,44?,45+,46+,47-,48+,49-/m1/s1.

What are the key properties of (6R,7S,9S,13R,15R,18R)-16-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one?

(6R,7S,9S,13R,15R,18R)-16-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one has a molecular weight of 1051.14 g/mol, XLogP of -4.37, 10 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S,9S,13R,15R,18R)-16-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one is sourced from PubChem (CID 127253717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).