[(1R,2R,4S,5R,8S,10S,13S,14R,17S,18S,22S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-22-yl] acetate

C37H58O9 — CID 163054971

About [(1R,2R,4S,5R,8S,10S,13S,14R,17S,18S,22S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-22-yl] acetate

[(1R,2R,4S,5R,8S,10S,13S,14R,17S,18S,22S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-22-yl] acetate (PubChem CID 163054971) has the molecular formula C37H58O9 and a molecular weight of 646.86 g/mol. Its IUPAC name is [(1R,2R,4S,5R,8S,10S,13S,14R,17S,18S,22S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-22-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2R,4S,5R,8S,10S,13S,14R,17S,18S,22S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-22-yl] acetate
• PubChem CID: 163054971
• Molecular Formula: C37H58O9
• Molecular Weight: 646.86 g/mol
• Exact Mass: 646.41
• IUPAC Name: [(1R,2R,4S,5R,8S,10S,13S,14R,17S,18S,22S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-22-yl] acetate
• SMILES: CC(=O)O[C@H]1CC(C)(C)C[C@H]2[C@]13CO[C@@]21C=C[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@H]4CC[C@@]2(C)[C@]1(C)C[C@H]3O
• InChI: InChI=1S/C37H58O9/c1-20(38)45-27-17-31(2,3)15-24-36(27)19-44-37(24)14-10-23-33(6)12-11-26(46-30-29(42)28(41)21(39)18-43-30)32(4,5)22(33)9-13-34(23,7)35(37,8)16-25(36)40/h10,14,21-30,39-42H,9,11-13,15-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28-,29+,30-,33-,34+,35-,36-,37-/m0/s1
• InChIKey: VNDHAJMWXASJQA-BHUSJBNJSA-N
• XLogP: 4.13
• TPSA: 134.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.86
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 [(1R,2R,4S,5R,8S,10S,13S,14R,17S,18S,22S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-22-yl] acetate?

The IUPAC name of [(1R,2R,4S,5R,8S,10S,13S,14R,17S,18S,22S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-22-yl] acetate (CID 163054971) is [(1R,2R,4S,5R,8S,10S,13S,14R,17S,18S,22S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-22-yl] acetate.

What is the SMILES notation for [(1R,2R,4S,5R,8S,10S,13S,14R,17S,18S,22S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-22-yl] acetate?

The canonical SMILES for [(1R,2R,4S,5R,8S,10S,13S,14R,17S,18S,22S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-22-yl] acetate is CC(=O)O[C@H]1CC(C)(C)C[C@H]2[C@]13CO[C@@]21C=C[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@H]4CC[C@@]2(C)[C@]1(C)C[C@H]3O.

What is the InChIKey of [(1R,2R,4S,5R,8S,10S,13S,14R,17S,18S,22S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-22-yl] acetate?

The InChIKey is VNDHAJMWXASJQA-BHUSJBNJSA-N. The full InChI is InChI=1S/C37H58O9/c1-20(38)45-27-17-31(2,3)15-24-36(27)19-44-37(24)14-10-23-33(6)12-11-26(46-30-29(42)28(41)21(39)18-43-30)32(4,5)22(33)9-13-34(23,7)35(37,8)16-25(36)40/h10,14,21-30,39-42H,9,11-13,15-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28-,29+,30-,33-,34+,35-,36-,37-/m0/s1.

What are the key properties of [(1R,2R,4S,5R,8S,10S,13S,14R,17S,18S,22S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-22-yl] acetate?

[(1R,2R,4S,5R,8S,10S,13S,14R,17S,18S,22S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-22-yl] acetate has a molecular weight of 646.86 g/mol, XLogP of 4.13, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S,5R,8S,10S,13S,14R,17S,18S,22S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-22-yl] acetate is sourced from PubChem (CID 163054971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).