(1S,2S,5R,6R,9S,10S,11R,14R,15R,18R,19S)-9-[(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-18-hydroxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one

C42H68O15 — CID 101073297

About (1S,2S,5R,6R,9S,10S,11R,14R,15R,18R,19S)-9-[(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-18-hydroxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one

(1S,2S,5R,6R,9S,10S,11R,14R,15R,18R,19S)-9-[(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-18-hydroxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one (PubChem CID 101073297) has the molecular formula C42H68O15 and a molecular weight of 812.99 g/mol. Its IUPAC name is (1S,2S,5R,6R,9S,10S,11R,14R,15R,18R,19S)-9-[(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-18-hydroxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one.

Molecular Properties

• Compound Name: (1S,2S,5R,6R,9S,10S,11R,14R,15R,18R,19S)-9-[(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-18-hydroxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one
• PubChem CID: 101073297
• Molecular Formula: C42H68O15
• Molecular Weight: 812.99 g/mol
• Exact Mass: 812.46
• IUPAC Name: (1S,2S,5R,6R,9S,10S,11R,14R,15R,18R,19S)-9-[(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-18-hydroxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one
• SMILES: CC1(C)OC(=O)[C@]23CC[C@H]1[C@]2(O)CC[C@]1(C)[C@@H]3CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@](C)(CO)[C@@H]3CC[C@]21C
• InChI: InChI=1S/C42H68O15/c1-36(2)22-10-14-41(35(51)57-36)25-8-7-24-37(3)12-11-26(38(4,19-45)23(37)9-13-39(24,5)40(25,6)15-16-42(22,41)52)55-34-32(30(49)28(47)21(18-44)54-34)56-33-31(50)29(48)27(46)20(17-43)53-33/h20-34,43-50,52H,7-19H2,1-6H3/t20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,37+,38-,39-,40-,41-,42-/m1/s1
• InChIKey: OOGBHGBJKVRCJY-SNSHQRKVSA-N
• XLogP: 0.50
• TPSA: 245.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.99
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,9S,10S,11R,14R,15R,18R,19S)-9-[(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-18-hydroxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one?

The IUPAC name of (1S,2S,5R,6R,9S,10S,11R,14R,15R,18R,19S)-9-[(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-18-hydroxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one (CID 101073297) is (1S,2S,5R,6R,9S,10S,11R,14R,15R,18R,19S)-9-[(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-18-hydroxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one.

What is the SMILES notation for (1S,2S,5R,6R,9S,10S,11R,14R,15R,18R,19S)-9-[(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-18-hydroxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one?

The canonical SMILES for (1S,2S,5R,6R,9S,10S,11R,14R,15R,18R,19S)-9-[(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-18-hydroxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one is CC1(C)OC(=O)[C@]23CC[C@H]1[C@]2(O)CC[C@]1(C)[C@@H]3CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@](C)(CO)[C@@H]3CC[C@]21C.

What is the InChIKey of (1S,2S,5R,6R,9S,10S,11R,14R,15R,18R,19S)-9-[(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-18-hydroxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one?

The InChIKey is OOGBHGBJKVRCJY-SNSHQRKVSA-N. The full InChI is InChI=1S/C42H68O15/c1-36(2)22-10-14-41(35(51)57-36)25-8-7-24-37(3)12-11-26(38(4,19-45)23(37)9-13-39(24,5)40(25,6)15-16-42(22,41)52)55-34-32(30(49)28(47)21(18-44)54-34)56-33-31(50)29(48)27(46)20(17-43)53-33/h20-34,43-50,52H,7-19H2,1-6H3/t20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,37+,38-,39-,40-,41-,42-/m1/s1.

What are the key properties of (1S,2S,5R,6R,9S,10S,11R,14R,15R,18R,19S)-9-[(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-18-hydroxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one?

(1S,2S,5R,6R,9S,10S,11R,14R,15R,18R,19S)-9-[(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-18-hydroxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one has a molecular weight of 812.99 g/mol, XLogP of 0.50, 7 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,6R,9S,10S,11R,14R,15R,18R,19S)-9-[(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-18-hydroxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one is sourced from PubChem (CID 101073297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).