[(1S,2S,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-phenyloxirane-2-carboxylate

C38H42O12 — CID 135427660

About [(1S,2S,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-phenyloxirane-2-carboxylate

[(1S,2S,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-phenyloxirane-2-carboxylate (PubChem CID 135427660) has the molecular formula C38H42O12 and a molecular weight of 690.74 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-phenyloxirane-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-phenyloxirane-2-carboxylate
• PubChem CID: 135427660
• Molecular Formula: C38H42O12
• Molecular Weight: 690.74 g/mol
• Exact Mass: 690.27
• IUPAC Name: [(1S,2S,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-phenyloxirane-2-carboxylate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)C(OC(=O)[C@@H]4O[C@H]4c4ccccc4)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
• InChI: InChI=1S/C38H42O12/c1-19-23(47-34(44)29-28(48-29)21-12-8-6-9-13-21)17-38(45)32(49-33(43)22-14-10-7-11-15-22)30-36(5,31(42)27(41)26(19)35(38,3)4)24(40)16-25-37(30,18-46-25)50-20(2)39/h6-15,23-25,27-30,32,40-41,45H,16-18H2,1-5H3/t23?,24-,25+,27+,28-,29+,30?,32?,36+,37-,38+/m0/s1
• InChIKey: FTJLQUIGXBCKCW-YSQSPEJZSA-N
• XLogP: 2.77
• TPSA: 178.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.74
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,2S,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-phenyloxirane-2-carboxylate?

The IUPAC name of [(1S,2S,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-phenyloxirane-2-carboxylate (CID 135427660) is [(1S,2S,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-phenyloxirane-2-carboxylate.

What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-phenyloxirane-2-carboxylate?

The canonical SMILES for [(1S,2S,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-phenyloxirane-2-carboxylate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)C(OC(=O)[C@@H]4O[C@H]4c4ccccc4)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C.

What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-phenyloxirane-2-carboxylate?

The InChIKey is FTJLQUIGXBCKCW-YSQSPEJZSA-N. The full InChI is InChI=1S/C38H42O12/c1-19-23(47-34(44)29-28(48-29)21-12-8-6-9-13-21)17-38(45)32(49-33(43)22-14-10-7-11-15-22)30-36(5,31(42)27(41)26(19)35(38,3)4)24(40)16-25-37(30,18-46-25)50-20(2)39/h6-15,23-25,27-30,32,40-41,45H,16-18H2,1-5H3/t23?,24-,25+,27+,28-,29+,30?,32?,36+,37-,38+/m0/s1.

What are the key properties of [(1S,2S,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-phenyloxirane-2-carboxylate?

[(1S,2S,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-phenyloxirane-2-carboxylate has a molecular weight of 690.74 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-phenyloxirane-2-carboxylate is sourced from PubChem (CID 135427660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).