[(1S,3R,6S,8S,12S,13R,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate

C37H54O11 — CID 162843798

About [(1S,3R,6S,8S,12S,13R,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate

[(1S,3R,6S,8S,12S,13R,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate (PubChem CID 162843798) has the molecular formula C37H54O11 and a molecular weight of 674.83 g/mol. Its IUPAC name is [(1S,3R,6S,8S,12S,13R,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate.

Molecular Properties

• Compound Name: [(1S,3R,6S,8S,12S,13R,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate
• PubChem CID: 162843798
• Molecular Formula: C37H54O11
• Molecular Weight: 674.83 g/mol
• Exact Mass: 674.37
• IUPAC Name: [(1S,3R,6S,8S,12S,13R,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]4CC=C3[C@]2(C)[C@@H](O)C(=O)[C@H]([C@H](C)CC(=O)[C@@H]3OC3(C)C)[C@@]12C
• InChI: InChI=1S/C37H54O11/c1-17(13-19(39)30-33(5,6)48-30)25-27(42)29(44)34(7)22-10-9-21-32(3,4)23(47-31-28(43)26(41)20(40)15-45-31)11-12-36(21)16-37(22,36)14-24(35(25,34)8)46-18(2)38/h10,17,20-21,23-26,28-31,40-41,43-44H,9,11-16H2,1-8H3/t17-,20+,21-,23+,24-,25+,26+,28-,29+,30+,31+,34-,35-,36-,37+/m1/s1
• InChIKey: OCINLUMMCFTHHP-ULWHPCRUSA-N
• XLogP: 2.63
• TPSA: 172.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.83
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,8S,12S,13R,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate?

The IUPAC name of [(1S,3R,6S,8S,12S,13R,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate (CID 162843798) is [(1S,3R,6S,8S,12S,13R,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate.

What is the SMILES notation for [(1S,3R,6S,8S,12S,13R,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate?

The canonical SMILES for [(1S,3R,6S,8S,12S,13R,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate is CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]4CC=C3[C@]2(C)[C@@H](O)C(=O)[C@H]([C@H](C)CC(=O)[C@@H]3OC3(C)C)[C@@]12C.

What is the InChIKey of [(1S,3R,6S,8S,12S,13R,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate?

The InChIKey is OCINLUMMCFTHHP-ULWHPCRUSA-N. The full InChI is InChI=1S/C37H54O11/c1-17(13-19(39)30-33(5,6)48-30)25-27(42)29(44)34(7)22-10-9-21-32(3,4)23(47-31-28(43)26(41)20(40)15-45-31)11-12-36(21)16-37(22,36)14-24(35(25,34)8)46-18(2)38/h10,17,20-21,23-26,28-31,40-41,43-44H,9,11-16H2,1-8H3/t17-,20+,21-,23+,24-,25+,26+,28-,29+,30+,31+,34-,35-,36-,37+/m1/s1.

What are the key properties of [(1S,3R,6S,8S,12S,13R,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate?

[(1S,3R,6S,8S,12S,13R,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate has a molecular weight of 674.83 g/mol, XLogP of 2.63, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,6S,8S,12S,13R,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate is sourced from PubChem (CID 162843798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).