(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-5-hydroxy-2-[[(1S,2R,7S,10R,11R,18R,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]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C47H76O17 — CID 24893183

About (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-5-hydroxy-2-[[(1S,2R,7S,10R,11R,18R,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]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-5-hydroxy-2-[[(1S,2R,7S,10R,11R,18R,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]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 24893183) has the molecular formula C47H76O17 and a molecular weight of 913.11 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-5-hydroxy-2-[[(1S,2R,7S,10R,11R,18R,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]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-5-hydroxy-2-[[(1S,2R,7S,10R,11R,18R,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]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 24893183
• Molecular Formula: C47H76O17
• Molecular Weight: 913.11 g/mol
• Exact Mass: 912.51
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-5-hydroxy-2-[[(1S,2R,7S,10R,11R,18R,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]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC(C)=C[C@H]1CC(C)(O)C2C3CC[C@@H]4[C@@]5(C)CC[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]7O)[C@@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1
• InChI: InChI=1S/C47H76O17/c1-21(2)15-23-16-45(8,56)38-24-9-10-28-43(6)13-12-29(42(4,5)27(43)11-14-44(28,7)46(24)19-47(38,64-23)58-20-46)61-41-37(63-39-34(54)32(52)30(50)22(3)59-39)36(25(49)18-57-41)62-40-35(55)33(53)31(51)26(17-48)60-40/h15,22-41,48-56H,9-14,16-20H2,1-8H3/t22-,23+,24?,25-,26-,27?,28-,29+,30-,31-,32+,33+,34-,35-,36-,37+,38?,39-,40+,41+,43+,44-,45?,46+,47+/m1/s1
• InChIKey: WLTXBTSNYDYARD-QJVHLRCDSA-N
• XLogP: 0.99
• TPSA: 255.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.11
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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 (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-5-hydroxy-2-[[(1S,2R,7S,10R,11R,18R,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]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-5-hydroxy-2-[[(1S,2R,7S,10R,11R,18R,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]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 24893183) is (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-5-hydroxy-2-[[(1S,2R,7S,10R,11R,18R,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]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-5-hydroxy-2-[[(1S,2R,7S,10R,11R,18R,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]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-5-hydroxy-2-[[(1S,2R,7S,10R,11R,18R,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]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CC(C)=C[C@H]1CC(C)(O)C2C3CC[C@@H]4[C@@]5(C)CC[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]7O)[C@@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-5-hydroxy-2-[[(1S,2R,7S,10R,11R,18R,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]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is WLTXBTSNYDYARD-QJVHLRCDSA-N. The full InChI is InChI=1S/C47H76O17/c1-21(2)15-23-16-45(8,56)38-24-9-10-28-43(6)13-12-29(42(4,5)27(43)11-14-44(28,7)46(24)19-47(38,64-23)58-20-46)61-41-37(63-39-34(54)32(52)30(50)22(3)59-39)36(25(49)18-57-41)62-40-35(55)33(53)31(51)26(17-48)60-40/h15,22-41,48-56H,9-14,16-20H2,1-8H3/t22-,23+,24?,25-,26-,27?,28-,29+,30-,31-,32+,33+,34-,35-,36-,37+,38?,39-,40+,41+,43+,44-,45?,46+,47+/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-5-hydroxy-2-[[(1S,2R,7S,10R,11R,18R,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]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-5-hydroxy-2-[[(1S,2R,7S,10R,11R,18R,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]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 913.11 g/mol, XLogP of 0.99, 8 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-5-hydroxy-2-[[(1S,2R,7S,10R,11R,18R,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]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 24893183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).