(1S,3R,8R,12R,15R,16R)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one

C35H52O9 — CID 102150416

About (1S,3R,8R,12R,15R,16R)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one

(1S,3R,8R,12R,15R,16R)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one (PubChem CID 102150416) has the molecular formula C35H52O9 and a molecular weight of 616.79 g/mol. Its IUPAC name is (1S,3R,8R,12R,15R,16R)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one.

Molecular Properties

• Compound Name: (1S,3R,8R,12R,15R,16R)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one
• PubChem CID: 102150416
• Molecular Formula: C35H52O9
• Molecular Weight: 616.79 g/mol
• Exact Mass: 616.36
• IUPAC Name: (1S,3R,8R,12R,15R,16R)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one
• SMILES: C[C@H](CC(=O)C1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35C(O)C[C@]12C
• InChI: InChI=1S/C35H52O9/c1-17(12-18(36)28-31(4,5)44-28)25-19(37)13-32(6)22-9-8-21-30(2,3)24(43-29-27(41)26(40)20(38)15-42-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-41H,8,10-16H2,1-7H3/t17-,20+,21+,23?,24?,25+,26+,27-,28?,29+,32+,33-,34-,35+/m1/s1
• InChIKey: PYBFXJMIKJNNAJ-YZIXMDQBSA-N
• XLogP: 3.09
• TPSA: 146.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.79
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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,8R,12R,15R,16R)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one?

The IUPAC name of (1S,3R,8R,12R,15R,16R)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one (CID 102150416) is (1S,3R,8R,12R,15R,16R)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one.

What is the SMILES notation for (1S,3R,8R,12R,15R,16R)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one?

The canonical SMILES for (1S,3R,8R,12R,15R,16R)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one is C[C@H](CC(=O)C1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35C(O)C[C@]12C.

What is the InChIKey of (1S,3R,8R,12R,15R,16R)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one?

The InChIKey is PYBFXJMIKJNNAJ-YZIXMDQBSA-N. The full InChI is InChI=1S/C35H52O9/c1-17(12-18(36)28-31(4,5)44-28)25-19(37)13-32(6)22-9-8-21-30(2,3)24(43-29-27(41)26(40)20(38)15-42-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-41H,8,10-16H2,1-7H3/t17-,20+,21+,23?,24?,25+,26+,27-,28?,29+,32+,33-,34-,35+/m1/s1.

What are the key properties of (1S,3R,8R,12R,15R,16R)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one?

(1S,3R,8R,12R,15R,16R)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one has a molecular weight of 616.79 g/mol, XLogP of 3.09, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,8R,12R,15R,16R)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one is sourced from PubChem (CID 102150416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).