(2S,4R,5S)-2-[(3R,4R,6R)-5-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,7S,10R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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

C52H84O22 — CID 89267314

About (2S,4R,5S)-2-[(3R,4R,6R)-5-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,7S,10R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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

(2S,4R,5S)-2-[(3R,4R,6R)-5-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,7S,10R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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 89267314) has the molecular formula C52H84O22 and a molecular weight of 1061.22 g/mol. Its IUPAC name is (2S,4R,5S)-2-[(3R,4R,6R)-5-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,7S,10R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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: (2S,4R,5S)-2-[(3R,4R,6R)-5-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,7S,10R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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: 89267314
• Molecular Formula: C52H84O22
• Molecular Weight: 1061.22 g/mol
• Exact Mass: 1060.55
• IUPAC Name: (2S,4R,5S)-2-[(3R,4R,6R)-5-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,7S,10R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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)=CC1CC(C)(O[C@@H]2OC[C@H](O)[C@@H](O)C2O)C2C3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC(CO)[C@@H](O)[C@@H](O[C@@H]7OC(CO)[C@@H](O)[C@@H](O)C7O)C6O[C@@H]6O[C@@H](CO)[C@@H](O)C6O)C(C)(C)C5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1
• InChI: InChI=1S/C52H84O22/c1-22(2)14-23-15-50(7,74-43-37(62)32(57)25(56)19-65-43)42-24-8-9-30-48(5)12-11-31(47(3,4)29(48)10-13-49(30,6)51(24)20-52(42,73-23)66-21-51)70-46-41(72-44-38(63)34(59)27(17-54)68-44)40(35(60)28(18-55)69-46)71-45-39(64)36(61)33(58)26(16-53)67-45/h14,23-46,53-64H,8-13,15-21H2,1-7H3/t23?,24?,25-,26?,27-,28?,29?,30?,31-,32+,33+,34+,35+,36+,37?,38?,39?,40+,41?,42?,43-,44-,45-,46-,48-,49+,50?,51-,52-/m0/s1
• InChIKey: KKXTYLIJLMOZCW-IFLIDEQHSA-N
• XLogP: -1.57
• TPSA: 335.06 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.22
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

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,4R,5S)-2-[(3R,4R,6R)-5-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,7S,10R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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 (2S,4R,5S)-2-[(3R,4R,6R)-5-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,7S,10R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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 89267314) is (2S,4R,5S)-2-[(3R,4R,6R)-5-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,7S,10R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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 (2S,4R,5S)-2-[(3R,4R,6R)-5-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,7S,10R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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 (2S,4R,5S)-2-[(3R,4R,6R)-5-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,7S,10R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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)=CC1CC(C)(O[C@@H]2OC[C@H](O)[C@@H](O)C2O)C2C3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC(CO)[C@@H](O)[C@@H](O[C@@H]7OC(CO)[C@@H](O)[C@@H](O)C7O)C6O[C@@H]6O[C@@H](CO)[C@@H](O)C6O)C(C)(C)C5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1.

What is the InChIKey of (2S,4R,5S)-2-[(3R,4R,6R)-5-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,7S,10R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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 KKXTYLIJLMOZCW-IFLIDEQHSA-N. The full InChI is InChI=1S/C52H84O22/c1-22(2)14-23-15-50(7,74-43-37(62)32(57)25(56)19-65-43)42-24-8-9-30-48(5)12-11-31(47(3,4)29(48)10-13-49(30,6)51(24)20-52(42,73-23)66-21-51)70-46-41(72-44-38(63)34(59)27(17-54)68-44)40(35(60)28(18-55)69-46)71-45-39(64)36(61)33(58)26(16-53)67-45/h14,23-46,53-64H,8-13,15-21H2,1-7H3/t23?,24?,25-,26?,27-,28?,29?,30?,31-,32+,33+,34+,35+,36+,37?,38?,39?,40+,41?,42?,43-,44-,45-,46-,48-,49+,50?,51-,52-/m0/s1.

What are the key properties of (2S,4R,5S)-2-[(3R,4R,6R)-5-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,7S,10R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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?

(2S,4R,5S)-2-[(3R,4R,6R)-5-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,7S,10R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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 1061.22 g/mol, XLogP of -1.57, 12 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5S)-2-[(3R,4R,6R)-5-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,7S,10R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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 89267314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).