[(1S,12R,13S,14S,15R,16R)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,18-tetraen-15-yl] benzoate

C29H28O10 — CID 102226060

About [(1S,12R,13S,14S,15R,16R)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,18-tetraen-15-yl] benzoate

[(1S,12R,13S,14S,15R,16R)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,18-tetraen-15-yl] benzoate (PubChem CID 102226060) has the molecular formula C29H28O10 and a molecular weight of 536.53 g/mol. Its IUPAC name is [(1S,12R,13S,14S,15R,16R)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,18-tetraen-15-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,12R,13S,14S,15R,16R)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,18-tetraen-15-yl] benzoate
• PubChem CID: 102226060
• Molecular Formula: C29H28O10
• Molecular Weight: 536.53 g/mol
• Exact Mass: 536.17
• IUPAC Name: [(1S,12R,13S,14S,15R,16R)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,18-tetraen-15-yl] benzoate
• SMILES: COC1=C(OC)C(=O)[C@]23COc4c5c(cc(c42)[C@@H]2O[C@@]3(C1)[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@H]2C)OCO5
• InChI: InChI=1S/C29H28O10/c1-14-20-16-10-17-21(37-13-36-17)23-19(16)28(12-35-23)24(30)22(34-4)18(33-3)11-29(28,39-20)26(27(14,2)32)38-25(31)15-8-6-5-7-9-15/h5-10,14,20,26,32H,11-13H2,1-4H3/t14-,20+,26+,27-,28-,29-/m0/s1
• InChIKey: OQMRBYQKWJOPQP-GABGWBGWSA-N
• XLogP: 2.96
• TPSA: 118.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.53
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S,12R,13S,14S,15R,16R)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,18-tetraen-15-yl] benzoate?

The IUPAC name of [(1S,12R,13S,14S,15R,16R)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,18-tetraen-15-yl] benzoate (CID 102226060) is [(1S,12R,13S,14S,15R,16R)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,18-tetraen-15-yl] benzoate.

What is the SMILES notation for [(1S,12R,13S,14S,15R,16R)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,18-tetraen-15-yl] benzoate?

The canonical SMILES for [(1S,12R,13S,14S,15R,16R)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,18-tetraen-15-yl] benzoate is COC1=C(OC)C(=O)[C@]23COc4c5c(cc(c42)[C@@H]2O[C@@]3(C1)[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@H]2C)OCO5.

What is the InChIKey of [(1S,12R,13S,14S,15R,16R)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,18-tetraen-15-yl] benzoate?

The InChIKey is OQMRBYQKWJOPQP-GABGWBGWSA-N. The full InChI is InChI=1S/C29H28O10/c1-14-20-16-10-17-21(37-13-36-17)23-19(16)28(12-35-23)24(30)22(34-4)18(33-3)11-29(28,39-20)26(27(14,2)32)38-25(31)15-8-6-5-7-9-15/h5-10,14,20,26,32H,11-13H2,1-4H3/t14-,20+,26+,27-,28-,29-/m0/s1.

What are the key properties of [(1S,12R,13S,14S,15R,16R)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,18-tetraen-15-yl] benzoate?

[(1S,12R,13S,14S,15R,16R)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,18-tetraen-15-yl] benzoate has a molecular weight of 536.53 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,12R,13S,14S,15R,16R)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,18-tetraen-15-yl] benzoate is sourced from PubChem (CID 102226060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).