[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate

C49H55NO12 — CID 70899416

About [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate

[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate (PubChem CID 70899416) has the molecular formula C49H55NO12 and a molecular weight of 849.97 g/mol. Its IUPAC name is [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate
• PubChem CID: 70899416
• Molecular Formula: C49H55NO12
• Molecular Weight: 849.97 g/mol
• Exact Mass: 849.37
• IUPAC Name: [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](CC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
• InChI: InChI=1S/C49H55NO12/c1-27-36(61-45(57)28(2)40(32-19-13-9-14-20-32)50-44(56)33-21-15-10-16-22-33)25-49(58)34(23-35(53)31-17-11-8-12-18-31)42-47(7,37(54)24-38-48(42,26-59-38)62-30(4)52)43(55)41(60-29(3)51)39(27)46(49,5)6/h8-22,28,34,36-38,40-42,54,58H,23-26H2,1-7H3,(H,50,56)/t28-,34+,36+,37+,38-,40-,41-,42+,47-,48+,49-/m1/s1
• InChIKey: WDMXJWMKGAWJLK-MTTQXSEXSA-N
• XLogP: 5.67
• TPSA: 191.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.97
LogP ≤ 5	5.67
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'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate?

The IUPAC name of [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate (CID 70899416) is [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate.

What is the SMILES notation for [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate?

The canonical SMILES for [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate is CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](CC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.

What is the InChIKey of [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate?

The InChIKey is WDMXJWMKGAWJLK-MTTQXSEXSA-N. The full InChI is InChI=1S/C49H55NO12/c1-27-36(61-45(57)28(2)40(32-19-13-9-14-20-32)50-44(56)33-21-15-10-16-22-33)25-49(58)34(23-35(53)31-17-11-8-12-18-31)42-47(7,37(54)24-38-48(42,26-59-38)62-30(4)52)43(55)41(60-29(3)51)39(27)46(49,5)6/h8-22,28,34,36-38,40-42,54,58H,23-26H2,1-7H3,(H,50,56)/t28-,34+,36+,37+,38-,40-,41-,42+,47-,48+,49-/m1/s1.

What are the key properties of [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate?

[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate has a molecular weight of 849.97 g/mol, XLogP of 5.67, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 70899416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).