[(1S,2S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] furan-2-carboxylate;cis-(3S,4R)-2-benzoyl-4-methyl-3-phenylcyclobutan-1-one

C47H54O11 — CID 91429580

About [(1S,2S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] furan-2-carboxylate;cis-(3S,4R)-2-benzoyl-4-methyl-3-phenylcyclobutan-1-one

[(1S,2S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] furan-2-carboxylate;cis-(3S,4R)-2-benzoyl-4-methyl-3-phenylcyclobutan-1-one (PubChem CID 91429580) has the molecular formula C47H54O11 and a molecular weight of 794.94 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] furan-2-carboxylate;cis-(3S,4R)-2-benzoyl-4-methyl-3-phenylcyclobutan-1-one.

Molecular Properties

• Compound Name: [(1S,2S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] furan-2-carboxylate;cis-(3S,4R)-2-benzoyl-4-methyl-3-phenylcyclobutan-1-one
• PubChem CID: 91429580
• Molecular Formula: C47H54O11
• Molecular Weight: 794.94 g/mol
• Exact Mass: 794.37
• IUPAC Name: [(1S,2S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] furan-2-carboxylate;cis-(3S,4R)-2-benzoyl-4-methyl-3-phenylcyclobutan-1-one
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](C)[C@@]1(C)C(=O)[C@H](C)C3=C(C)[C@@H](O)C[C@@](O)(C(OC(=O)c4ccco4)C12)C3(C)C.C[C@H]1C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccccc1
• InChI: InChI=1S/C29H38O9.C18H16O2/c1-14-11-20-28(13-36-20,38-17(4)30)22-24(37-25(33)19-9-8-10-35-19)29(34)12-18(31)15(2)21(26(29,5)6)16(3)23(32)27(14,22)7;1-12-15(13-8-4-2-5-9-13)16(17(12)19)18(20)14-10-6-3-7-11-14/h8-10,14,16,18,20,22,24,31,34H,11-13H2,1-7H3;2-12,15-16H,1H3/t14-,16+,18-,20+,22?,24?,27+,28-,29+;12-,15-,16?/m01/s1
• InChIKey: DQCPFYNTYVPZDJ-AIOSWMKDSA-N
• XLogP: 6.71
• TPSA: 166.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.94
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] furan-2-carboxylate;cis-(3S,4R)-2-benzoyl-4-methyl-3-phenylcyclobutan-1-one?

The IUPAC name of [(1S,2S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] furan-2-carboxylate;cis-(3S,4R)-2-benzoyl-4-methyl-3-phenylcyclobutan-1-one (CID 91429580) is [(1S,2S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] furan-2-carboxylate;cis-(3S,4R)-2-benzoyl-4-methyl-3-phenylcyclobutan-1-one.

What is the SMILES notation for [(1S,2S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] furan-2-carboxylate;cis-(3S,4R)-2-benzoyl-4-methyl-3-phenylcyclobutan-1-one?

The canonical SMILES for [(1S,2S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] furan-2-carboxylate;cis-(3S,4R)-2-benzoyl-4-methyl-3-phenylcyclobutan-1-one is CC(=O)O[C@@]12CO[C@@H]1C[C@H](C)[C@@]1(C)C(=O)[C@H](C)C3=C(C)[C@@H](O)C[C@@](O)(C(OC(=O)c4ccco4)C12)C3(C)C.C[C@H]1C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccccc1.

What is the InChIKey of [(1S,2S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] furan-2-carboxylate;cis-(3S,4R)-2-benzoyl-4-methyl-3-phenylcyclobutan-1-one?

The InChIKey is DQCPFYNTYVPZDJ-AIOSWMKDSA-N. The full InChI is InChI=1S/C29H38O9.C18H16O2/c1-14-11-20-28(13-36-20,38-17(4)30)22-24(37-25(33)19-9-8-10-35-19)29(34)12-18(31)15(2)21(26(29,5)6)16(3)23(32)27(14,22)7;1-12-15(13-8-4-2-5-9-13)16(17(12)19)18(20)14-10-6-3-7-11-14/h8-10,14,16,18,20,22,24,31,34H,11-13H2,1-7H3;2-12,15-16H,1H3/t14-,16+,18-,20+,22?,24?,27+,28-,29+;12-,15-,16?/m01/s1.

What are the key properties of [(1S,2S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] furan-2-carboxylate;cis-(3S,4R)-2-benzoyl-4-methyl-3-phenylcyclobutan-1-one?

[(1S,2S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] furan-2-carboxylate;cis-(3S,4R)-2-benzoyl-4-methyl-3-phenylcyclobutan-1-one has a molecular weight of 794.94 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] furan-2-carboxylate;cis-(3S,4R)-2-benzoyl-4-methyl-3-phenylcyclobutan-1-one is sourced from PubChem (CID 91429580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).