(12S,14Z,17R,18R)-16-hydroxy-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-10-one;[(12S,14Z,17R,18R)-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-10-oxo-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-16-yl] benzoate

C55H68O17 — CID 157348135

About (12S,14Z,17R,18R)-16-hydroxy-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-10-one;[(12S,14Z,17R,18R)-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-10-oxo-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-16-yl] benzoate

(12S,14Z,17R,18R)-16-hydroxy-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-10-one;[(12S,14Z,17R,18R)-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-10-oxo-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-16-yl] benzoate (PubChem CID 157348135) has the molecular formula C55H68O17 and a molecular weight of 1001.13 g/mol. Its IUPAC name is (12S,14Z,17R,18R)-16-hydroxy-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-10-one;[(12S,14Z,17R,18R)-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-10-oxo-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-16-yl] benzoate.

Molecular Properties

• Compound Name: (12S,14Z,17R,18R)-16-hydroxy-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-10-one;[(12S,14Z,17R,18R)-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-10-oxo-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-16-yl] benzoate
• PubChem CID: 157348135
• Molecular Formula: C55H68O17
• Molecular Weight: 1001.13 g/mol
• Exact Mass: 1000.45
• IUPAC Name: (12S,14Z,17R,18R)-16-hydroxy-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-10-one;[(12S,14Z,17R,18R)-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-10-oxo-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-16-yl] benzoate
• SMILES: COCOc1cc(OC)cc2c1C(=O)O[C@@H](C)C/C=C\C(O)[C@H]1OC(C)(C)C3(CC2)O[C@H]13.COCOc1cc(OC)cc2c1C(=O)O[C@@H](C)C/C=C\C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)C3(CC2)O[C@H]13
• InChI: InChI=1S/C31H36O9.C24H32O8/c1-19-10-9-13-23(38-28(32)20-11-7-6-8-12-20)26-27-31(40-27,30(2,3)39-26)15-14-21-16-22(35-5)17-24(36-18-34-4)25(21)29(33)37-19;1-14-7-6-8-17(25)20-21-24(32-21,23(2,3)31-20)10-9-15-11-16(28-5)12-18(29-13-27-4)19(15)22(26)30-14/h6-9,11-13,16-17,19,23,26-27H,10,14-15,18H2,1-5H3;6,8,11-12,14,17,20-21,25H,7,9-10,13H2,1-5H3/b13-9-;8-6-/t19-,23?,26+,27+,31?;14-,17?,20+,21+,24?/m00/s1
• InChIKey: BHFGMRZGQLLHFL-SKIQKXJPSA-N
• XLogP: 7.45
• TPSA: 198.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.13
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12S,14Z,17R,18R)-16-hydroxy-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-10-one;[(12S,14Z,17R,18R)-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-10-oxo-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-16-yl] benzoate?

The IUPAC name of (12S,14Z,17R,18R)-16-hydroxy-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-10-one;[(12S,14Z,17R,18R)-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-10-oxo-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-16-yl] benzoate (CID 157348135) is (12S,14Z,17R,18R)-16-hydroxy-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-10-one;[(12S,14Z,17R,18R)-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-10-oxo-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-16-yl] benzoate.

What is the SMILES notation for (12S,14Z,17R,18R)-16-hydroxy-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-10-one;[(12S,14Z,17R,18R)-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-10-oxo-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-16-yl] benzoate?

The canonical SMILES for (12S,14Z,17R,18R)-16-hydroxy-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-10-one;[(12S,14Z,17R,18R)-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-10-oxo-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-16-yl] benzoate is COCOc1cc(OC)cc2c1C(=O)O[C@@H](C)C/C=C\C(O)[C@H]1OC(C)(C)C3(CC2)O[C@H]13.COCOc1cc(OC)cc2c1C(=O)O[C@@H](C)C/C=C\C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)C3(CC2)O[C@H]13.

What is the InChIKey of (12S,14Z,17R,18R)-16-hydroxy-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-10-one;[(12S,14Z,17R,18R)-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-10-oxo-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-16-yl] benzoate?

The InChIKey is BHFGMRZGQLLHFL-SKIQKXJPSA-N. The full InChI is InChI=1S/C31H36O9.C24H32O8/c1-19-10-9-13-23(38-28(32)20-11-7-6-8-12-20)26-27-31(40-27,30(2,3)39-26)15-14-21-16-22(35-5)17-24(36-18-34-4)25(21)29(33)37-19;1-14-7-6-8-17(25)20-21-24(32-21,23(2,3)31-20)10-9-15-11-16(28-5)12-18(29-13-27-4)19(15)22(26)30-14/h6-9,11-13,16-17,19,23,26-27H,10,14-15,18H2,1-5H3;6,8,11-12,14,17,20-21,25H,7,9-10,13H2,1-5H3/b13-9-;8-6-/t19-,23?,26+,27+,31?;14-,17?,20+,21+,24?/m00/s1.

What are the key properties of (12S,14Z,17R,18R)-16-hydroxy-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-10-one;[(12S,14Z,17R,18R)-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-10-oxo-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-16-yl] benzoate?

(12S,14Z,17R,18R)-16-hydroxy-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-10-one;[(12S,14Z,17R,18R)-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-10-oxo-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-16-yl] benzoate has a molecular weight of 1001.13 g/mol, XLogP of 7.45, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,14Z,17R,18R)-16-hydroxy-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-10-one;[(12S,14Z,17R,18R)-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-10-oxo-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-16-yl] benzoate is sourced from PubChem (CID 157348135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).