(1S,2S,5S,6S,9S,13S,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione

C65H104O31 — CID 163360658

About (1S,2S,5S,6S,9S,13S,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione

(1S,2S,5S,6S,9S,13S,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione (PubChem CID 163360658) has the molecular formula C65H104O31 and a molecular weight of 1381.52 g/mol. Its IUPAC name is (1S,2S,5S,6S,9S,13S,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione.

Molecular Properties

• Compound Name: (1S,2S,5S,6S,9S,13S,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione
• PubChem CID: 163360658
• Molecular Formula: C65H104O31
• Molecular Weight: 1381.52 g/mol
• Exact Mass: 1380.66
• IUPAC Name: (1S,2S,5S,6S,9S,13S,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione
• SMILES: CC(C)CCC[C@]1(C)OC(=O)[C@]23CC=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](C)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7[C@@H](O)[C@H](O[C@@H]8[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]8O)[C@@H](CO)O[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC(=O)[C@@H]31
• InChI: InChI=1S/C65H104O31/c1-24(2)11-10-16-64(9)53-29(69)19-63(8)28-12-13-34-61(5,6)35(15-17-62(34,7)27(28)14-18-65(53,63)60(83)96-64)90-59-52(47(30(70)23-84-59)93-58-45(80)49(38(73)32(21-67)89-58)94-56-42(77)39(74)36(71)25(3)85-56)95-57-43(78)41(76)46(26(4)86-57)91-51-44(79)48(33(22-68)88-55(51)82)92-50-40(75)37(72)31(20-66)87-54(50)81/h14,24-26,28,30-59,66-68,70-82H,10-13,15-23H2,1-9H3/t25-,26-,28-,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46-,47+,48-,49+,50-,51-,52-,53-,54-,55-,56+,57+,58+,59+,62-,63+,64+,65-/m1/s1
• InChIKey: HOXZJJZBQNQJOW-CIAPPDIMSA-N
• XLogP: -4.11
• TPSA: 477.81 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1381.52
LogP ≤ 5	-4.11
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S,9S,13S,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione?

The IUPAC name of (1S,2S,5S,6S,9S,13S,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione (CID 163360658) is (1S,2S,5S,6S,9S,13S,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione.

What is the SMILES notation for (1S,2S,5S,6S,9S,13S,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione?

The canonical SMILES for (1S,2S,5S,6S,9S,13S,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione is CC(C)CCC[C@]1(C)OC(=O)[C@]23CC=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](C)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7[C@@H](O)[C@H](O[C@@H]8[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]8O)[C@@H](CO)O[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC(=O)[C@@H]31.

What is the InChIKey of (1S,2S,5S,6S,9S,13S,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione?

The InChIKey is HOXZJJZBQNQJOW-CIAPPDIMSA-N. The full InChI is InChI=1S/C65H104O31/c1-24(2)11-10-16-64(9)53-29(69)19-63(8)28-12-13-34-61(5,6)35(15-17-62(34,7)27(28)14-18-65(53,63)60(83)96-64)90-59-52(47(30(70)23-84-59)93-58-45(80)49(38(73)32(21-67)89-58)94-56-42(77)39(74)36(71)25(3)85-56)95-57-43(78)41(76)46(26(4)86-57)91-51-44(79)48(33(22-68)88-55(51)82)92-50-40(75)37(72)31(20-66)87-54(50)81/h14,24-26,28,30-59,66-68,70-82H,10-13,15-23H2,1-9H3/t25-,26-,28-,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46-,47+,48-,49+,50-,51-,52-,53-,54-,55-,56+,57+,58+,59+,62-,63+,64+,65-/m1/s1.

What are the key properties of (1S,2S,5S,6S,9S,13S,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione?

(1S,2S,5S,6S,9S,13S,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione has a molecular weight of 1381.52 g/mol, XLogP of -4.11, 19 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5S,6S,9S,13S,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione is sourced from PubChem (CID 163360658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).