(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1R,2S,5S,7R,10S,11S,14S,15S,16R,17S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C46H74O17 — CID 154832014

About (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1R,2S,5S,7R,10S,11S,14S,15S,16R,17S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1R,2S,5S,7R,10S,11S,14S,15S,16R,17S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 154832014) has the molecular formula C46H74O17 and a molecular weight of 899.08 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1R,2S,5S,7R,10S,11S,14S,15S,16R,17S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1R,2S,5S,7R,10S,11S,14S,15S,16R,17S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 154832014
• Molecular Formula: C46H74O17
• Molecular Weight: 899.08 g/mol
• Exact Mass: 898.49
• IUPAC Name: (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1R,2S,5S,7R,10S,11S,14S,15S,16R,17S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)=C[C@H]1CO[C@@]23C[C@@]4(CO2)[C@@H](CC[C@H]2[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](CO)[C@@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@@]24C)[C@H]3[C@]1(C)O
• InChI: InChI=1S/C46H74O17/c1-21(2)14-22-17-57-46-19-45(20-58-46)23(37(46)44(22,7)55)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)61-40-36(63-38-33(53)31(51)26(16-48)60-38)35(24(49)18-56-40)62-39-34(54)32(52)30(50)25(15-47)59-39/h14,22-40,47-55H,8-13,15-20H2,1-7H3/t22-,23-,24+,25-,26+,27+,28-,29+,30-,31+,32+,33-,34-,35+,36-,37-,38+,39+,40+,42+,43-,44+,45+,46-/m0/s1
• InChIKey: ZOFQVMPJZHCDBS-WRWHOWOBSA-N
• XLogP: 0.46
• TPSA: 255.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.08
LogP ≤ 5	0.46
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,3S,4R,5R,6S)-2-[(2R,3S,4R,5R)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1R,2S,5S,7R,10S,11S,14S,15S,16R,17S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1R,2S,5S,7R,10S,11S,14S,15S,16R,17S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 154832014) is (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1R,2S,5S,7R,10S,11S,14S,15S,16R,17S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1R,2S,5S,7R,10S,11S,14S,15S,16R,17S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1R,2S,5S,7R,10S,11S,14S,15S,16R,17S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)=C[C@H]1CO[C@@]23C[C@@]4(CO2)[C@@H](CC[C@H]2[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](CO)[C@@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@@]24C)[C@H]3[C@]1(C)O.

What is the InChIKey of (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1R,2S,5S,7R,10S,11S,14S,15S,16R,17S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is ZOFQVMPJZHCDBS-WRWHOWOBSA-N. The full InChI is InChI=1S/C46H74O17/c1-21(2)14-22-17-57-46-19-45(20-58-46)23(37(46)44(22,7)55)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)61-40-36(63-38-33(53)31(51)26(16-48)60-38)35(24(49)18-56-40)62-39-34(54)32(52)30(50)25(15-47)59-39/h14,22-40,47-55H,8-13,15-20H2,1-7H3/t22-,23-,24+,25-,26+,27+,28-,29+,30-,31+,32+,33-,34-,35+,36-,37-,38+,39+,40+,42+,43-,44+,45+,46-/m0/s1.

What are the key properties of (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1R,2S,5S,7R,10S,11S,14S,15S,16R,17S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1R,2S,5S,7R,10S,11S,14S,15S,16R,17S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 899.08 g/mol, XLogP of 0.46, 9 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1R,2S,5S,7R,10S,11S,14S,15S,16R,17S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 154832014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).