(1R,2S,5R,6R,9S,10S,14R,15R,18S,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-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

C42H68O14 — CID 10676789

About (1R,2S,5R,6R,9S,10S,14R,15R,18S,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-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

(1R,2S,5R,6R,9S,10S,14R,15R,18S,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-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 10676789) has the molecular formula C42H68O14 and a molecular weight of 796.99 g/mol. Its IUPAC name is (1R,2S,5R,6R,9S,10S,14R,15R,18S,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-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: (1R,2S,5R,6R,9S,10S,14R,15R,18S,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-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: 10676789
• Molecular Formula: C42H68O14
• Molecular Weight: 796.99 g/mol
• Exact Mass: 796.46
• IUPAC Name: (1R,2S,5R,6R,9S,10S,14R,15R,18S,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-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@@H]2CC[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)C3CC[C@]21C
• InChI: InChI=1S/C42H68O14/c1-37(2)20-10-16-42(36(51)56-37)21(20)9-14-41(6)26(42)8-7-25-38(3)13-12-27(39(4,19-45)24(38)11-15-40(25,41)5)54-35-33(31(49)29(47)23(18-44)53-35)55-34-32(50)30(48)28(46)22(17-43)52-34/h20-35,43-50H,7-19H2,1-6H3/t20-,21-,22+,23+,24?,25+,26-,27-,28+,29+,30-,31-,32+,33+,34-,35-,38-,39+,40+,41+,42+/m0/s1
• InChIKey: AOVJAXWPOIOKBA-JLWKYEFCSA-N
• XLogP: 1.38
• TPSA: 225.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.99
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6R,9S,10S,14R,15R,18S,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-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 (1R,2S,5R,6R,9S,10S,14R,15R,18S,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-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 10676789) is (1R,2S,5R,6R,9S,10S,14R,15R,18S,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-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 (1R,2S,5R,6R,9S,10S,14R,15R,18S,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-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 (1R,2S,5R,6R,9S,10S,14R,15R,18S,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-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@@H]2CC[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)C3CC[C@]21C.

What is the InChIKey of (1R,2S,5R,6R,9S,10S,14R,15R,18S,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-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 AOVJAXWPOIOKBA-JLWKYEFCSA-N. The full InChI is InChI=1S/C42H68O14/c1-37(2)20-10-16-42(36(51)56-37)21(20)9-14-41(6)26(42)8-7-25-38(3)13-12-27(39(4,19-45)24(38)11-15-40(25,41)5)54-35-33(31(49)29(47)23(18-44)53-35)55-34-32(50)30(48)28(46)22(17-43)52-34/h20-35,43-50H,7-19H2,1-6H3/t20-,21-,22+,23+,24?,25+,26-,27-,28+,29+,30-,31-,32+,33+,34-,35-,38-,39+,40+,41+,42+/m0/s1.

What are the key properties of (1R,2S,5R,6R,9S,10S,14R,15R,18S,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-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?

(1R,2S,5R,6R,9S,10S,14R,15R,18S,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-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 796.99 g/mol, XLogP of 1.38, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R,6R,9S,10S,14R,15R,18S,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-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 10676789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).