(2S,3R,4R,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol

C41H66O13 — CID 162944918

About (2S,3R,4R,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol

(2S,3R,4R,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol (PubChem CID 162944918) has the molecular formula C41H66O13 and a molecular weight of 766.97 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol
• PubChem CID: 162944918
• Molecular Formula: C41H66O13
• Molecular Weight: 766.97 g/mol
• Exact Mass: 766.45
• IUPAC Name: (2S,3R,4R,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol
• SMILES: CC(C)=C[C@@H]1C[C@](C)(O)[C@H]2[C@@H]3CC[C@@H]4[C@@]5(C)CC[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]6O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]34CO[C@@]2(C4)O1
• InChI: InChI=1S/C41H66O13/c1-20(2)14-21-15-39(7,48)33-22-8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-38(26,6)40(22)18-41(33,54-21)49-19-40)52-35-32(30(46)28(44)23(16-42)51-35)53-34-31(47)29(45)24(17-43)50-34/h14,21-35,42-48H,8-13,15-19H2,1-7H3/t21-,22+,23+,24-,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35-,37+,38+,39+,40+,41+/m1/s1
• InChIKey: LIICXWIEFNOEDE-MLIPFVSUSA-N
• XLogP: 2.14
• TPSA: 196.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.97
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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 (2S,3R,4R,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol?

The IUPAC name of (2S,3R,4R,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol (CID 162944918) is (2S,3R,4R,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol.

What is the SMILES notation for (2S,3R,4R,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol?

The canonical SMILES for (2S,3R,4R,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol is CC(C)=C[C@@H]1C[C@](C)(O)[C@H]2[C@@H]3CC[C@@H]4[C@@]5(C)CC[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]6O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]34CO[C@@]2(C4)O1.

What is the InChIKey of (2S,3R,4R,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol?

The InChIKey is LIICXWIEFNOEDE-MLIPFVSUSA-N. The full InChI is InChI=1S/C41H66O13/c1-20(2)14-21-15-39(7,48)33-22-8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-38(26,6)40(22)18-41(33,54-21)49-19-40)52-35-32(30(46)28(44)23(16-42)51-35)53-34-31(47)29(45)24(17-43)50-34/h14,21-35,42-48H,8-13,15-19H2,1-7H3/t21-,22+,23+,24-,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35-,37+,38+,39+,40+,41+/m1/s1.

What are the key properties of (2S,3R,4R,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol?

(2S,3R,4R,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol has a molecular weight of 766.97 g/mol, XLogP of 2.14, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol is sourced from PubChem (CID 162944918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).