(2R,3R,4R,5R)-2-[[(1R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol

C35H56O9 — CID 11944599

About (2R,3R,4R,5R)-2-[[(1R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol

(2R,3R,4R,5R)-2-[[(1R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol (PubChem CID 11944599) has the molecular formula C35H56O9 and a molecular weight of 620.82 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[[(1R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-2-[[(1R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
• PubChem CID: 11944599
• Molecular Formula: C35H56O9
• Molecular Weight: 620.82 g/mol
• Exact Mass: 620.39
• IUPAC Name: (2R,3R,4R,5R)-2-[[(1R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
• SMILES: C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@H]5[C@@H](O)C[C@H]6C(C)(C)[C@@H](O[C@H]7OC[C@@H](O)[C@@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O
• InChI: InChI=1S/C35H56O9/c1-17-12-20-27(30(4,5)40)44-35(43-20)15-32(7)26-18(36)13-21-29(2,3)22(42-28-24(39)23(38)19(37)14-41-28)8-9-33(21)16-34(26,33)11-10-31(32,6)25(17)35/h17-28,36-40H,8-16H2,1-7H3/t17-,18+,19-,20-,21+,22+,23-,24-,25-,26-,27+,28-,31-,32+,33-,34+,35-/m1/s1
• InChIKey: MKQCLTNEQAMHGK-VMVBRNCFSA-N
• XLogP: 3.12
• TPSA: 138.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.82
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[[(1R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4R,5R)-2-[[(1R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol (CID 11944599) is (2R,3R,4R,5R)-2-[[(1R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4R,5R)-2-[[(1R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4R,5R)-2-[[(1R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol is C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@H]5[C@@H](O)C[C@H]6C(C)(C)[C@@H](O[C@H]7OC[C@@H](O)[C@@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O.

What is the InChIKey of (2R,3R,4R,5R)-2-[[(1R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol?

The InChIKey is MKQCLTNEQAMHGK-VMVBRNCFSA-N. The full InChI is InChI=1S/C35H56O9/c1-17-12-20-27(30(4,5)40)44-35(43-20)15-32(7)26-18(36)13-21-29(2,3)22(42-28-24(39)23(38)19(37)14-41-28)8-9-33(21)16-34(26,33)11-10-31(32,6)25(17)35/h17-28,36-40H,8-16H2,1-7H3/t17-,18+,19-,20-,21+,22+,23-,24-,25-,26-,27+,28-,31-,32+,33-,34+,35-/m1/s1.

What are the key properties of (2R,3R,4R,5R)-2-[[(1R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol?

(2R,3R,4R,5R)-2-[[(1R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol has a molecular weight of 620.82 g/mol, XLogP of 3.12, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-2-[[(1R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 11944599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).