4-acetylbenzoic acid;4-O-[(1S,2R)-1-benzamido-3-[[(1R,2S,4S,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]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate;[(1R,2S,4S,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,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

C114H120N2O32 — CID 159463749

About 4-acetylbenzoic acid;4-O-[(1S,2R)-1-benzamido-3-[[(1R,2S,4S,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]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate;[(1R,2S,4S,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,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

4-acetylbenzoic acid;4-O-[(1S,2R)-1-benzamido-3-[[(1R,2S,4S,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]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate;[(1R,2S,4S,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,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (PubChem CID 159463749) has the molecular formula C114H120N2O32 and a molecular weight of 2030.20 g/mol. Its IUPAC name is 4-acetylbenzoic acid;4-O-[(1S,2R)-1-benzamido-3-[[(1R,2S,4S,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]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate;[(1R,2S,4S,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,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

Molecular Properties

• Compound Name: 4-acetylbenzoic acid;4-O-[(1S,2R)-1-benzamido-3-[[(1R,2S,4S,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]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate;[(1R,2S,4S,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,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
• PubChem CID: 159463749
• Molecular Formula: C114H120N2O32
• Molecular Weight: 2030.20 g/mol
• Exact Mass: 2028.78
• IUPAC Name: 4-acetylbenzoic acid;4-O-[(1S,2R)-1-benzamido-3-[[(1R,2S,4S,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]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate;[(1R,2S,4S,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,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(CC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)COC1C[C@@H]2O.CC(=O)c1ccc(C(=O)O)cc1.COC(=O)c1ccc(C(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)C(CC(=O)c4ccccc4)C4[C@]5(OC(C)=O)COC5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C57H59NO16.C48H53NO13.C9H8O3/c1-31-41(72-53(67)47(73-52(66)38-25-23-37(24-26-38)51(65)69-7)45(35-19-13-9-14-20-35)58-50(64)36-21-15-10-16-22-36)29-57(68)39(27-40(61)34-17-11-8-12-18-34)48-55(6,42(62)28-43-56(48,30-70-43)74-33(3)60)49(63)46(71-32(2)59)44(31)54(57,4)5;1-26-34(61-44(57)39(54)38(30-18-12-8-13-19-30)49-43(56)31-20-14-9-15-21-31)24-48(58)32(22-33(52)29-16-10-7-11-17-29)41-46(6,35(53)23-36-47(41,25-59-36)62-28(3)51)42(55)40(60-27(2)50)37(26)45(48,4)5;1-6(10)7-2-4-8(5-3-7)9(11)12/h8-26,39,41-43,45-48,62,68H,27-30H2,1-7H3,(H,58,64);7-21,32,34-36,38-41,53-54,58H,22-25H2,1-6H3,(H,49,56);2-5H,1H3,(H,11,12)/t39?,41-,42-,43?,45-,46+,47+,48?,55+,56-,57+;32?,34-,35-,36?,38-,39+,40+,41?,46+,47-,48+;/m00./s1
• InChIKey: LUXLNXQEORTGSN-TTXZULGWSA-N
• XLogP: 12.04
• TPSA: 510.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2030.20
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

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 4-acetylbenzoic acid;4-O-[(1S,2R)-1-benzamido-3-[[(1R,2S,4S,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]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate;[(1R,2S,4S,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,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

The IUPAC name of 4-acetylbenzoic acid;4-O-[(1S,2R)-1-benzamido-3-[[(1R,2S,4S,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]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate;[(1R,2S,4S,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,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (CID 159463749) is 4-acetylbenzoic acid;4-O-[(1S,2R)-1-benzamido-3-[[(1R,2S,4S,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]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate;[(1R,2S,4S,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,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

What is the SMILES notation for 4-acetylbenzoic acid;4-O-[(1S,2R)-1-benzamido-3-[[(1R,2S,4S,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]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate;[(1R,2S,4S,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,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

The canonical SMILES for 4-acetylbenzoic acid;4-O-[(1S,2R)-1-benzamido-3-[[(1R,2S,4S,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]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate;[(1R,2S,4S,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,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(CC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)COC1C[C@@H]2O.CC(=O)c1ccc(C(=O)O)cc1.COC(=O)c1ccc(C(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)C(CC(=O)c4ccccc4)C4[C@]5(OC(C)=O)COC5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-acetylbenzoic acid;4-O-[(1S,2R)-1-benzamido-3-[[(1R,2S,4S,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]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate;[(1R,2S,4S,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,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

The InChIKey is LUXLNXQEORTGSN-TTXZULGWSA-N. The full InChI is InChI=1S/C57H59NO16.C48H53NO13.C9H8O3/c1-31-41(72-53(67)47(73-52(66)38-25-23-37(24-26-38)51(65)69-7)45(35-19-13-9-14-20-35)58-50(64)36-21-15-10-16-22-36)29-57(68)39(27-40(61)34-17-11-8-12-18-34)48-55(6,42(62)28-43-56(48,30-70-43)74-33(3)60)49(63)46(71-32(2)59)44(31)54(57,4)5;1-26-34(61-44(57)39(54)38(30-18-12-8-13-19-30)49-43(56)31-20-14-9-15-21-31)24-48(58)32(22-33(52)29-16-10-7-11-17-29)41-46(6,35(53)23-36-47(41,25-59-36)62-28(3)51)42(55)40(60-27(2)50)37(26)45(48,4)5;1-6(10)7-2-4-8(5-3-7)9(11)12/h8-26,39,41-43,45-48,62,68H,27-30H2,1-7H3,(H,58,64);7-21,32,34-36,38-41,53-54,58H,22-25H2,1-6H3,(H,49,56);2-5H,1H3,(H,11,12)/t39?,41-,42-,43?,45-,46+,47+,48?,55+,56-,57+;32?,34-,35-,36?,38-,39+,40+,41?,46+,47-,48+;/m00./s1.

What are the key properties of 4-acetylbenzoic acid;4-O-[(1S,2R)-1-benzamido-3-[[(1R,2S,4S,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]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate;[(1R,2S,4S,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,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

4-acetylbenzoic acid;4-O-[(1S,2R)-1-benzamido-3-[[(1R,2S,4S,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]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate;[(1R,2S,4S,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,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate has a molecular weight of 2030.20 g/mol, XLogP of 12.04, 27 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetylbenzoic acid;4-O-[(1S,2R)-1-benzamido-3-[[(1R,2S,4S,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]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate;[(1R,2S,4S,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,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 159463749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).