12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione

C46H54N4O7 — CID 74046988

About 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione

12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione (PubChem CID 74046988) has the molecular formula C46H54N4O7 and a molecular weight of 774.96 g/mol. Its IUPAC name is 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione.

Molecular Properties

• Compound Name: 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione
• PubChem CID: 74046988
• Molecular Formula: C46H54N4O7
• Molecular Weight: 774.96 g/mol
• Exact Mass: 774.40
• IUPAC Name: 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione
• SMILES: CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)N1CCN(c2ncccn2)CC1)C4=O)C3=O
• InChI: InChI=1S/C46H54N4O7/c1-27(2)11-9-16-44(8)17-15-31-36(51)35-37(52)33-25-30-26-34-43(6,7)57-45(40(30)53,46(33,34)56-39(35)32(38(31)55-44)13-12-28(3)4)18-14-29(5)41(54)49-21-23-50(24-22-49)42-47-19-10-20-48-42/h10-12,14-15,17,19-20,25,30,34,51H,9,13,16,18,21-24,26H2,1-8H3
• InChIKey: LQSDAOURTZHTSJ-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 131.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.96
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione?

The IUPAC name of 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione (CID 74046988) is 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione.

What is the SMILES notation for 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione?

The canonical SMILES for 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione is CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)N1CCN(c2ncccn2)CC1)C4=O)C3=O.

What is the InChIKey of 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione?

The InChIKey is LQSDAOURTZHTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N4O7/c1-27(2)11-9-16-44(8)17-15-31-36(51)35-37(52)33-25-30-26-34-43(6,7)57-45(40(30)53,46(33,34)56-39(35)32(38(31)55-44)13-12-28(3)4)18-14-29(5)41(54)49-21-23-50(24-22-49)42-47-19-10-20-48-42/h10-12,14-15,17,19-20,25,30,34,51H,9,13,16,18,21-24,26H2,1-8H3.

What are the key properties of 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione?

12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione has a molecular weight of 774.96 g/mol, XLogP of 7.29, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione is sourced from PubChem (CID 74046988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).