(2S,3R,4S,5S)-2-[[(1S,2S,4S,5R,8S,9R,10S,13S,14R,17S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxane-3,4,5-triol

C35H56O8 — CID 163041481

About (2S,3R,4S,5S)-2-[[(1S,2S,4S,5R,8S,9R,10S,13S,14R,17S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxane-3,4,5-triol

(2S,3R,4S,5S)-2-[[(1S,2S,4S,5R,8S,9R,10S,13S,14R,17S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxane-3,4,5-triol (PubChem CID 163041481) has the molecular formula C35H56O8 and a molecular weight of 604.83 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[[(1S,2S,4S,5R,8S,9R,10S,13S,14R,17S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S)-2-[[(1S,2S,4S,5R,8S,9R,10S,13S,14R,17S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxane-3,4,5-triol
• PubChem CID: 163041481
• Molecular Formula: C35H56O8
• Molecular Weight: 604.83 g/mol
• Exact Mass: 604.40
• IUPAC Name: (2S,3R,4S,5S)-2-[[(1S,2S,4S,5R,8S,9R,10S,13S,14R,17S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxane-3,4,5-triol
• SMILES: CC1(C)CC[C@]23CO[C@@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@H]6CC[C@@]5(C)[C@]4(C)C[C@@H]2O)[C@H]3C1
• InChI: InChI=1S/C35H56O8/c1-29(2)13-14-34-19-42-35(23(34)15-29)12-8-22-30(3)10-9-25(43-28-27(40)26(39)20(37)17-41-28)31(4,18-36)21(30)7-11-32(22,5)33(35,6)16-24(34)38/h8,12,20-28,36-40H,7,9-11,13-19H2,1-6H3/t20-,21-,22+,23-,24-,25-,26-,27+,28-,30-,31-,32+,33-,34+,35-/m0/s1
• InChIKey: XVTOHKKXWZEAJI-ZSOCXDMZSA-N
• XLogP: 3.56
• TPSA: 128.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.83
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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,3R,4S,5S)-2-[[(1S,2S,4S,5R,8S,9R,10S,13S,14R,17S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S)-2-[[(1S,2S,4S,5R,8S,9R,10S,13S,14R,17S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxane-3,4,5-triol (CID 163041481) is (2S,3R,4S,5S)-2-[[(1S,2S,4S,5R,8S,9R,10S,13S,14R,17S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S)-2-[[(1S,2S,4S,5R,8S,9R,10S,13S,14R,17S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S)-2-[[(1S,2S,4S,5R,8S,9R,10S,13S,14R,17S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxane-3,4,5-triol is CC1(C)CC[C@]23CO[C@@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@H]6CC[C@@]5(C)[C@]4(C)C[C@@H]2O)[C@H]3C1.

What is the InChIKey of (2S,3R,4S,5S)-2-[[(1S,2S,4S,5R,8S,9R,10S,13S,14R,17S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxane-3,4,5-triol?

The InChIKey is XVTOHKKXWZEAJI-ZSOCXDMZSA-N. The full InChI is InChI=1S/C35H56O8/c1-29(2)13-14-34-19-42-35(23(34)15-29)12-8-22-30(3)10-9-25(43-28-27(40)26(39)20(37)17-41-28)31(4,18-36)21(30)7-11-32(22,5)33(35,6)16-24(34)38/h8,12,20-28,36-40H,7,9-11,13-19H2,1-6H3/t20-,21-,22+,23-,24-,25-,26-,27+,28-,30-,31-,32+,33-,34+,35-/m0/s1.

What are the key properties of (2S,3R,4S,5S)-2-[[(1S,2S,4S,5R,8S,9R,10S,13S,14R,17S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxane-3,4,5-triol?

(2S,3R,4S,5S)-2-[[(1S,2S,4S,5R,8S,9R,10S,13S,14R,17S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxane-3,4,5-triol has a molecular weight of 604.83 g/mol, XLogP of 3.56, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S)-2-[[(1S,2S,4S,5R,8S,9R,10S,13S,14R,17S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 163041481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).