propan-2-yl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;propyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;bis((5R,20R)-5,13,20-trimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-8,16-dione)

C98H112O12 — CID 159154368

About propan-2-yl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;propyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;bis((5R,20R)-5,13,20-trimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-8,16-dione)

propan-2-yl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;propyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;bis((5R,20R)-5,13,20-trimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-8,16-dione) (PubChem CID 159154368) has the molecular formula C98H112O12 and a molecular weight of 1481.96 g/mol. Its IUPAC name is propan-2-yl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;propyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;bis((5R,20R)-5,13,20-trimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-8,16-dione).

Molecular Properties

• Compound Name: propan-2-yl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;propyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;bis((5R,20R)-5,13,20-trimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-8,16-dione)
• PubChem CID: 159154368
• Molecular Formula: C98H112O12
• Molecular Weight: 1481.96 g/mol
• Exact Mass: 1480.82
• IUPAC Name: propan-2-yl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;propyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;bis((5R,20R)-5,13,20-trimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-8,16-dione)
• SMILES: CC(C)OC(=O)[C@@H]1CC2=CC(=O)C=CC2(C)C2=C1C1=CC[C@@]3(C)CCC(=O)C13CC2.CCCOC(=O)[C@@H]1CC2=CC(=O)C=CC2(C)C2=C1C1=CC[C@@]3(C)CCC(=O)C13CC2.C[C@@H]1CC2=CC(=O)C=CC2(C)C2=C1C1=CC[C@@]3(C)CCC(=O)C13CC2.C[C@@H]1CC2=CC(=O)C=CC2(C)C2=C1C1=CC[C@@]3(C)CCC(=O)C13CC2
• InChI: InChI=1S/2C26H30O4.2C23H26O2/c1-15(2)30-23(29)18-14-16-13-17(27)5-11-25(16,4)19-7-12-26-20(22(18)19)6-9-24(26,3)10-8-21(26)28;1-4-13-30-23(29)18-15-16-14-17(27)5-11-25(16,3)19-7-12-26-20(22(18)19)6-9-24(26,2)10-8-21(26)28;2*1-14-12-15-13-16(24)4-10-22(15,3)17-6-11-23-18(20(14)17)5-8-21(23,2)9-7-19(23)25/h5-6,11,13,15,18H,7-10,12,14H2,1-4H3;5-6,11,14,18H,4,7-10,12-13,15H2,1-3H3;2*4-5,10,13-14H,6-9,11-12H2,1-3H3/t2*18-,24+,25?,26?;2*14-,21+,22?,23?/m1111/s1
• InChIKey: KJRXLQGVUYUQDK-SXRMVFPVSA-N
• XLogP: 19.36
• TPSA: 189.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1481.96
LogP ≤ 5	19.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;propyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;bis((5R,20R)-5,13,20-trimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-8,16-dione)?

The IUPAC name of propan-2-yl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;propyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;bis((5R,20R)-5,13,20-trimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-8,16-dione) (CID 159154368) is propan-2-yl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;propyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;bis((5R,20R)-5,13,20-trimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-8,16-dione).

What is the SMILES notation for propan-2-yl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;propyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;bis((5R,20R)-5,13,20-trimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-8,16-dione)?

The canonical SMILES for propan-2-yl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;propyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;bis((5R,20R)-5,13,20-trimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-8,16-dione) is CC(C)OC(=O)[C@@H]1CC2=CC(=O)C=CC2(C)C2=C1C1=CC[C@@]3(C)CCC(=O)C13CC2.CCCOC(=O)[C@@H]1CC2=CC(=O)C=CC2(C)C2=C1C1=CC[C@@]3(C)CCC(=O)C13CC2.C[C@@H]1CC2=CC(=O)C=CC2(C)C2=C1C1=CC[C@@]3(C)CCC(=O)C13CC2.C[C@@H]1CC2=CC(=O)C=CC2(C)C2=C1C1=CC[C@@]3(C)CCC(=O)C13CC2.

What is the InChIKey of propan-2-yl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;propyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;bis((5R,20R)-5,13,20-trimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-8,16-dione)?

The InChIKey is KJRXLQGVUYUQDK-SXRMVFPVSA-N. The full InChI is InChI=1S/2C26H30O4.2C23H26O2/c1-15(2)30-23(29)18-14-16-13-17(27)5-11-25(16,4)19-7-12-26-20(22(18)19)6-9-24(26,3)10-8-21(26)28;1-4-13-30-23(29)18-15-16-14-17(27)5-11-25(16,3)19-7-12-26-20(22(18)19)6-9-24(26,2)10-8-21(26)28;2*1-14-12-15-13-16(24)4-10-22(15,3)17-6-11-23-18(20(14)17)5-8-21(23,2)9-7-19(23)25/h5-6,11,13,15,18H,7-10,12,14H2,1-4H3;5-6,11,14,18H,4,7-10,12-13,15H2,1-3H3;2*4-5,10,13-14H,6-9,11-12H2,1-3H3/t2*18-,24+,25?,26?;2*14-,21+,22?,23?/m1111/s1.

What are the key properties of propan-2-yl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;propyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;bis((5R,20R)-5,13,20-trimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-8,16-dione)?

propan-2-yl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;propyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;bis((5R,20R)-5,13,20-trimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-8,16-dione) has a molecular weight of 1481.96 g/mol, XLogP of 19.36, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;propyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;bis((5R,20R)-5,13,20-trimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-8,16-dione) is sourced from PubChem (CID 159154368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).