[(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9,15-dihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15R,16S)-4,12-diacetyloxy-15-hydroxy-9,10,14,20,20-pentamethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate

C65H74O25 — CID 158536837

About [(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9,15-dihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15R,16S)-4,12-diacetyloxy-15-hydroxy-9,10,14,20,20-pentamethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate

[(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9,15-dihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15R,16S)-4,12-diacetyloxy-15-hydroxy-9,10,14,20,20-pentamethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate (PubChem CID 158536837) has the molecular formula C65H74O25 and a molecular weight of 1255.28 g/mol. Its IUPAC name is [(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9,15-dihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15R,16S)-4,12-diacetyloxy-15-hydroxy-9,10,14,20,20-pentamethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9,15-dihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15R,16S)-4,12-diacetyloxy-15-hydroxy-9,10,14,20,20-pentamethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
• PubChem CID: 158536837
• Molecular Formula: C65H74O25
• Molecular Weight: 1255.28 g/mol
• Exact Mass: 1254.45
• IUPAC Name: [(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9,15-dihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15R,16S)-4,12-diacetyloxy-15-hydroxy-9,10,14,20,20-pentamethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](C)CC3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](O)C(C)=C1C3(C)C.CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](O)C(C)=C1C3(C)C
• InChI: InChI=1S/C33H38O12.C32H36O13/c1-15-13-20-32(14-40-20,44-18(4)35)24-27(42-28(38)19-11-9-8-10-12-19)33-26(43-29(39)45-33)22(36)16(2)21(30(33,5)6)23(41-17(3)34)25(37)31(15,24)7;1-14-20-22(41-15(2)33)24(37)30(6)18(35)12-19-31(13-40-19,44-16(3)34)23(30)26(42-27(38)17-10-8-7-9-11-17)32(29(20,4)5)25(21(14)36)43-28(39)45-32/h8-12,15,20,22-24,26-27,36H,13-14H2,1-7H3;7-11,18-19,21-23,25-26,35-36H,12-13H2,1-6H3/t15-,20?,22+,23+,24-,26-,27-,31+,32-,33+;18-,19?,21+,22+,23-,25-,26-,30+,31-,32+/m00/s1
• InChIKey: HOATZRJXQSMMJZ-RTVDSWATSA-N
• XLogP: 4.89
• TPSA: 342.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1255.28
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

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,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9,15-dihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15R,16S)-4,12-diacetyloxy-15-hydroxy-9,10,14,20,20-pentamethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9,15-dihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15R,16S)-4,12-diacetyloxy-15-hydroxy-9,10,14,20,20-pentamethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate (CID 158536837) is [(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9,15-dihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15R,16S)-4,12-diacetyloxy-15-hydroxy-9,10,14,20,20-pentamethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9,15-dihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15R,16S)-4,12-diacetyloxy-15-hydroxy-9,10,14,20,20-pentamethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9,15-dihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15R,16S)-4,12-diacetyloxy-15-hydroxy-9,10,14,20,20-pentamethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](C)CC3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](O)C(C)=C1C3(C)C.CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](O)C(C)=C1C3(C)C.

What is the InChIKey of [(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9,15-dihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15R,16S)-4,12-diacetyloxy-15-hydroxy-9,10,14,20,20-pentamethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

The InChIKey is HOATZRJXQSMMJZ-RTVDSWATSA-N. The full InChI is InChI=1S/C33H38O12.C32H36O13/c1-15-13-20-32(14-40-20,44-18(4)35)24-27(42-28(38)19-11-9-8-10-12-19)33-26(43-29(39)45-33)22(36)16(2)21(30(33,5)6)23(41-17(3)34)25(37)31(15,24)7;1-14-20-22(41-15(2)33)24(37)30(6)18(35)12-19-31(13-40-19,44-16(3)34)23(30)26(42-27(38)17-10-8-7-9-11-17)32(29(20,4)5)25(21(14)36)43-28(39)45-32/h8-12,15,20,22-24,26-27,36H,13-14H2,1-7H3;7-11,18-19,21-23,25-26,35-36H,12-13H2,1-6H3/t15-,20?,22+,23+,24-,26-,27-,31+,32-,33+;18-,19?,21+,22+,23-,25-,26-,30+,31-,32+/m00/s1.

What are the key properties of [(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9,15-dihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15R,16S)-4,12-diacetyloxy-15-hydroxy-9,10,14,20,20-pentamethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9,15-dihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15R,16S)-4,12-diacetyloxy-15-hydroxy-9,10,14,20,20-pentamethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate has a molecular weight of 1255.28 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9,15-dihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15R,16S)-4,12-diacetyloxy-15-hydroxy-9,10,14,20,20-pentamethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate is sourced from PubChem (CID 158536837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).