1-[(1S,4R,6S,7S,9S,11S,17S,20R)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-one

C48H78O21 — CID 10486164

About 1-[(1S,4R,6S,7S,9S,11S,17S,20R)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-one

1-[(1S,4R,6S,7S,9S,11S,17S,20R)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-one (PubChem CID 10486164) has the molecular formula C48H78O21 and a molecular weight of 991.13 g/mol. Its IUPAC name is 1-[(1S,4R,6S,7S,9S,11S,17S,20R)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-one.

Molecular Properties

• Compound Name: 1-[(1S,4R,6S,7S,9S,11S,17S,20R)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-one
• PubChem CID: 10486164
• Molecular Formula: C48H78O21
• Molecular Weight: 991.13 g/mol
• Exact Mass: 990.50
• IUPAC Name: 1-[(1S,4R,6S,7S,9S,11S,17S,20R)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-one
• SMILES: CO[C@]12C[C@@]3(C)C4CCC5C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)C1C(C)[C@H](CC(=O)C(C)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2
• InChI: InChI=1S/C48H78O21/c1-20-21(14-27(52)45(6,61)69-40-36(60)33(57)30(54)23(16-50)64-40)68-48(62-7)18-44(5)26-9-8-25-42(2,3)28(10-11-46(25)19-47(26,46)13-12-43(44,4)38(20)48)66-41-37(34(58)31(55)24(17-51)65-41)67-39-35(59)32(56)29(53)22(15-49)63-39/h20-26,28-41,49-51,53-61H,8-19H2,1-7H3/t20?,21-,22+,23+,24+,25?,26?,28-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38?,39-,40-,41-,43+,44-,45?,46+,47-,48-/m0/s1
• InChIKey: ANCQNRZGABSZAD-OMABIFGJSA-N
• XLogP: -2.09
• TPSA: 333.67 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.13
LogP ≤ 5	-2.09
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,6S,7S,9S,11S,17S,20R)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-one?

The IUPAC name of 1-[(1S,4R,6S,7S,9S,11S,17S,20R)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-one (CID 10486164) is 1-[(1S,4R,6S,7S,9S,11S,17S,20R)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-one.

What is the SMILES notation for 1-[(1S,4R,6S,7S,9S,11S,17S,20R)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-one?

The canonical SMILES for 1-[(1S,4R,6S,7S,9S,11S,17S,20R)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-one is CO[C@]12C[C@@]3(C)C4CCC5C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)C1C(C)[C@H](CC(=O)C(C)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2.

What is the InChIKey of 1-[(1S,4R,6S,7S,9S,11S,17S,20R)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-one?

The InChIKey is ANCQNRZGABSZAD-OMABIFGJSA-N. The full InChI is InChI=1S/C48H78O21/c1-20-21(14-27(52)45(6,61)69-40-36(60)33(57)30(54)23(16-50)64-40)68-48(62-7)18-44(5)26-9-8-25-42(2,3)28(10-11-46(25)19-47(26,46)13-12-43(44,4)38(20)48)66-41-37(34(58)31(55)24(17-51)65-41)67-39-35(59)32(56)29(53)22(15-49)63-39/h20-26,28-41,49-51,53-61H,8-19H2,1-7H3/t20?,21-,22+,23+,24+,25?,26?,28-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38?,39-,40-,41-,43+,44-,45?,46+,47-,48-/m0/s1.

What are the key properties of 1-[(1S,4R,6S,7S,9S,11S,17S,20R)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-one?

1-[(1S,4R,6S,7S,9S,11S,17S,20R)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-one has a molecular weight of 991.13 g/mol, XLogP of -2.09, 13 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4R,6S,7S,9S,11S,17S,20R)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-one is sourced from PubChem (CID 10486164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).