[(12S,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] benzoate

C29H28O8 — CID 10458792

About [(12S,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] benzoate

[(12S,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] benzoate (PubChem CID 10458792) has the molecular formula C29H28O8 and a molecular weight of 504.54 g/mol. Its IUPAC name is [(12S,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] benzoate.

Molecular Properties

• Compound Name: [(12S,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] benzoate
• PubChem CID: 10458792
• Molecular Formula: C29H28O8
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.18
• IUPAC Name: [(12S,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] benzoate
• SMILES: COC1=C(OC)C(=O)C23COc4c5c(cc(c42)[C@@H](OC(=O)c2ccccc2)[C@H](C)[C@H](C)CC3=C1)OCO5
• InChI: InChI=1S/C29H28O8/c1-15-10-18-11-20(32-3)25(33-4)27(30)29(18)13-34-26-22(29)19(12-21-24(26)36-14-35-21)23(16(15)2)37-28(31)17-8-6-5-7-9-17/h5-9,11-12,15-16,23H,10,13-14H2,1-4H3/t15-,16-,23+,29?/m1/s1
• InChIKey: RMKQIKRRIGHWHR-QJTQAQADSA-N
• XLogP: 4.63
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(12S,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] benzoate?

The IUPAC name of [(12S,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] benzoate (CID 10458792) is [(12S,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] benzoate.

What is the SMILES notation for [(12S,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] benzoate?

The canonical SMILES for [(12S,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] benzoate is COC1=C(OC)C(=O)C23COc4c5c(cc(c42)[C@@H](OC(=O)c2ccccc2)[C@H](C)[C@H](C)CC3=C1)OCO5.

What is the InChIKey of [(12S,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] benzoate?

The InChIKey is RMKQIKRRIGHWHR-QJTQAQADSA-N. The full InChI is InChI=1S/C29H28O8/c1-15-10-18-11-20(32-3)25(33-4)27(30)29(18)13-34-26-22(29)19(12-21-24(26)36-14-35-21)23(16(15)2)37-28(31)17-8-6-5-7-9-17/h5-9,11-12,15-16,23H,10,13-14H2,1-4H3/t15-,16-,23+,29?/m1/s1.

What are the key properties of [(12S,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] benzoate?

[(12S,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] benzoate has a molecular weight of 504.54 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(12S,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] benzoate is sourced from PubChem (CID 10458792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).