[(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,8R,11R,12S,13S,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate

C37H58O10 — CID 162976664

About [(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,8R,11R,12S,13S,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate

[(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,8R,11R,12S,13S,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate (PubChem CID 162976664) has the molecular formula C37H58O10 and a molecular weight of 662.86 g/mol. Its IUPAC name is [(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,8R,11R,12S,13S,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,8R,11R,12S,13S,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate
• PubChem CID: 162976664
• Molecular Formula: C37H58O10
• Molecular Weight: 662.86 g/mol
• Exact Mass: 662.40
• IUPAC Name: [(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,8R,11R,12S,13S,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate
• SMILES: CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C
• InChI: InChI=1S/C37H58O10/c1-18(15-21(45-19(2)38)30-33(5,6)47-30)25-27(41)29(43)35(8)23-10-9-22-32(3,4)24(46-31-28(42)26(40)20(39)16-44-31)11-12-36(22)17-37(23,36)14-13-34(25,35)7/h18,20-26,28-31,39-40,42-43H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,25+,26-,28+,29-,30+,31-,34-,35-,36-,37+/m1/s1
• InChIKey: IHEJMZHKJYHVFF-NRPNPIJVSA-N
• XLogP: 3.53
• TPSA: 155.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.86
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,8R,11R,12S,13S,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate?

The IUPAC name of [(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,8R,11R,12S,13S,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate (CID 162976664) is [(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,8R,11R,12S,13S,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate.

What is the SMILES notation for [(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,8R,11R,12S,13S,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate?

The canonical SMILES for [(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,8R,11R,12S,13S,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate is CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C.

What is the InChIKey of [(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,8R,11R,12S,13S,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate?

The InChIKey is IHEJMZHKJYHVFF-NRPNPIJVSA-N. The full InChI is InChI=1S/C37H58O10/c1-18(15-21(45-19(2)38)30-33(5,6)47-30)25-27(41)29(43)35(8)23-10-9-22-32(3,4)24(46-31-28(42)26(40)20(39)16-44-31)11-12-36(22)17-37(23,36)14-13-34(25,35)7/h18,20-26,28-31,39-40,42-43H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,25+,26-,28+,29-,30+,31-,34-,35-,36-,37+/m1/s1.

What are the key properties of [(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,8R,11R,12S,13S,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate?

[(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,8R,11R,12S,13S,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate has a molecular weight of 662.86 g/mol, XLogP of 3.53, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,8R,11R,12S,13S,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate is sourced from PubChem (CID 162976664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).