(2S,3R,4S,5R)-2-[[(1R,2S,3R,7R,9S,12R,14R,17S,18S,19R,21S,22R)-2-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]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol

C35H54O9 — CID 162976749

About (2S,3R,4S,5R)-2-[[(1R,2S,3R,7R,9S,12R,14R,17S,18S,19R,21S,22R)-2-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]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol

(2S,3R,4S,5R)-2-[[(1R,2S,3R,7R,9S,12R,14R,17S,18S,19R,21S,22R)-2-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]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol (PubChem CID 162976749) has the molecular formula C35H54O9 and a molecular weight of 618.81 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[[(1R,2S,3R,7R,9S,12R,14R,17S,18S,19R,21S,22R)-2-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]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-[[(1R,2S,3R,7R,9S,12R,14R,17S,18S,19R,21S,22R)-2-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]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol
• PubChem CID: 162976749
• Molecular Formula: C35H54O9
• Molecular Weight: 618.81 g/mol
• Exact Mass: 618.38
• IUPAC Name: (2S,3R,4S,5R)-2-[[(1R,2S,3R,7R,9S,12R,14R,17S,18S,19R,21S,22R)-2-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]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol
• SMILES: C[C@@H]1C[C@@H]2O[C@@]3(O[C@H]2C(C)(C)O)[C@@H]1[C@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@@H]3O
• InChI: InChI=1S/C35H54O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h9,17-20,22-28,36-40H,8,10-16H2,1-7H3/t17-,18-,19+,20+,22+,23+,24-,25+,26-,27+,28+,31+,32-,33-,34+,35-/m1/s1
• InChIKey: LTVCFOSNIVVOBK-BDECJFHCSA-N
• XLogP: 3.04
• 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	618.81
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[[(1R,2S,3R,7R,9S,12R,14R,17S,18S,19R,21S,22R)-2-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]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R)-2-[[(1R,2S,3R,7R,9S,12R,14R,17S,18S,19R,21S,22R)-2-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]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol (CID 162976749) is (2S,3R,4S,5R)-2-[[(1R,2S,3R,7R,9S,12R,14R,17S,18S,19R,21S,22R)-2-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]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R)-2-[[(1R,2S,3R,7R,9S,12R,14R,17S,18S,19R,21S,22R)-2-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]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R)-2-[[(1R,2S,3R,7R,9S,12R,14R,17S,18S,19R,21S,22R)-2-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]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol is C[C@@H]1C[C@@H]2O[C@@]3(O[C@H]2C(C)(C)O)[C@@H]1[C@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@@H]3O.

What is the InChIKey of (2S,3R,4S,5R)-2-[[(1R,2S,3R,7R,9S,12R,14R,17S,18S,19R,21S,22R)-2-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]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol?

The InChIKey is LTVCFOSNIVVOBK-BDECJFHCSA-N. The full InChI is InChI=1S/C35H54O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h9,17-20,22-28,36-40H,8,10-16H2,1-7H3/t17-,18-,19+,20+,22+,23+,24-,25+,26-,27+,28+,31+,32-,33-,34+,35-/m1/s1.

What are the key properties of (2S,3R,4S,5R)-2-[[(1R,2S,3R,7R,9S,12R,14R,17S,18S,19R,21S,22R)-2-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]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol?

(2S,3R,4S,5R)-2-[[(1R,2S,3R,7R,9S,12R,14R,17S,18S,19R,21S,22R)-2-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]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol has a molecular weight of 618.81 g/mol, XLogP of 3.04, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-[[(1R,2S,3R,7R,9S,12R,14R,17S,18S,19R,21S,22R)-2-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]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 162976749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).