[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate;[(1S,2S,3R,4S,7R,9R,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-2-pentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-enyl] benzoate

C94H108N2O26 — CID 158049672

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate;[(1S,2S,3R,4S,7R,9R,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-2-pentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-enyl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate;[(1S,2S,3R,4S,7R,9R,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-2-pentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-enyl] benzoate (PubChem CID 158049672) has the molecular formula C94H108N2O26 and a molecular weight of 1681.89 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate;[(1S,2S,3R,4S,7R,9R,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-2-pentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-enyl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate;[(1S,2S,3R,4S,7R,9R,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-2-pentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-enyl] benzoate
• PubChem CID: 158049672
• Molecular Formula: C94H108N2O26
• Molecular Weight: 1681.89 g/mol
• Exact Mass: 1680.72
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate;[(1S,2S,3R,4S,7R,9R,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-2-pentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-enyl] benzoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2CC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C(C)(C)C)c3ccccc3)C(C)=C1C2(C)C.COC(=O)O[C@@]12CC[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
• InChI: InChI=1S/C48H53NO14.C46H55NO12/c1-26-32(61-43(56)36(52)35(28-16-10-7-11-17-28)49-41(54)29-18-12-8-13-19-29)25-48(58)40(62-42(55)30-20-14-9-15-21-30)38-46(5,39(53)37(60-27(2)50)34(26)45(48,3)4)33(51)24-31-22-23-47(31,38)63-44(57)59-6;1-24-31(57-40(53)34(50)33(27-15-11-9-12-16-27)47-41(54)42(4,5)6)23-46(55)38(58-39(52)28-17-13-10-14-18-28)36-44(37(51)35(56-25(2)48)32(24)43(46,7)8)22-30(44)21-29-19-20-45(29,36)59-26(3)49/h7-21,31-33,35-38,40,51-52,58H,22-25H2,1-6H3,(H,49,54);9-18,29-31,33-36,38,50,55H,19-23H2,1-8H3,(H,47,54)/t31-,32+,33+,35+,36-,37-,38+,40+,46-,47+,48-;29-,30-,31+,33+,34-,35-,36+,38+,44-,45+,46-/m11/s1
• InChIKey: FJIFCNXLNJBRGS-PXARLUPOSA-N
• XLogP: 10.09
• TPSA: 413.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1681.89
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

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 [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate;[(1S,2S,3R,4S,7R,9R,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-2-pentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-enyl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate;[(1S,2S,3R,4S,7R,9R,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-2-pentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-enyl] benzoate (CID 158049672) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate;[(1S,2S,3R,4S,7R,9R,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-2-pentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-enyl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate;[(1S,2S,3R,4S,7R,9R,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-2-pentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-enyl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate;[(1S,2S,3R,4S,7R,9R,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-2-pentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-enyl] benzoate is CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2CC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C(C)(C)C)c3ccccc3)C(C)=C1C2(C)C.COC(=O)O[C@@]12CC[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate;[(1S,2S,3R,4S,7R,9R,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-2-pentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-enyl] benzoate?

The InChIKey is FJIFCNXLNJBRGS-PXARLUPOSA-N. The full InChI is InChI=1S/C48H53NO14.C46H55NO12/c1-26-32(61-43(56)36(52)35(28-16-10-7-11-17-28)49-41(54)29-18-12-8-13-19-29)25-48(58)40(62-42(55)30-20-14-9-15-21-30)38-46(5,39(53)37(60-27(2)50)34(26)45(48,3)4)33(51)24-31-22-23-47(31,38)63-44(57)59-6;1-24-31(57-40(53)34(50)33(27-15-11-9-12-16-27)47-41(54)42(4,5)6)23-46(55)38(58-39(52)28-17-13-10-14-18-28)36-44(37(51)35(56-25(2)48)32(24)43(46,7)8)22-30(44)21-29-19-20-45(29,36)59-26(3)49/h7-21,31-33,35-38,40,51-52,58H,22-25H2,1-6H3,(H,49,54);9-18,29-31,33-36,38,50,55H,19-23H2,1-8H3,(H,47,54)/t31-,32+,33+,35+,36-,37-,38+,40+,46-,47+,48-;29-,30-,31+,33+,34-,35-,36+,38+,44-,45+,46-/m11/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate;[(1S,2S,3R,4S,7R,9R,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-2-pentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-enyl] benzoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate;[(1S,2S,3R,4S,7R,9R,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-2-pentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-enyl] benzoate has a molecular weight of 1681.89 g/mol, XLogP of 10.09, 19 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate;[(1S,2S,3R,4S,7R,9R,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-2-pentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-enyl] benzoate is sourced from PubChem (CID 158049672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).