12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-(4-pyridin-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

C47H55N3O7 — CID 23391873

About 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-(4-pyridin-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-[(Z)-3-methyl-4-oxo-4-(4-pyridin-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 23391873) has the molecular formula C47H55N3O7 and a molecular weight of 773.97 g/mol. Its IUPAC name is 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-(4-pyridin-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-[(Z)-3-methyl-4-oxo-4-(4-pyridin-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: 23391873
• Molecular Formula: C47H55N3O7
• Molecular Weight: 773.97 g/mol
• Exact Mass: 773.40
• IUPAC Name: 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-(4-pyridin-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(C/C=C(/C)C(=O)N1CCN(c2ccccn2)CC1)C4=O)C3=O
• InChI: InChI=1S/C47H55N3O7/c1-28(2)12-11-18-45(8)19-17-32-38(51)37-39(52)34-26-31-27-35-44(6,7)57-46(42(31)53,47(34,35)56-41(37)33(40(32)55-45)15-14-29(3)4)20-16-30(5)43(54)50-24-22-49(23-25-50)36-13-9-10-21-48-36/h9-10,12-14,16-17,19,21,26,31,35,51H,11,15,18,20,22-25,27H2,1-8H3/b30-16-
• InChIKey: RBFSYIZPBSYKFI-UHBFCERESA-N
• XLogP: 7.90
• TPSA: 118.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.97
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(Z)-3-methyl-4-oxo-4-(4-pyridin-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-[(Z)-3-methyl-4-oxo-4-(4-pyridin-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 23391873) is 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-(4-pyridin-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-[(Z)-3-methyl-4-oxo-4-(4-pyridin-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-[(Z)-3-methyl-4-oxo-4-(4-pyridin-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(C/C=C(/C)C(=O)N1CCN(c2ccccn2)CC1)C4=O)C3=O.

What is the InChIKey of 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-(4-pyridin-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 RBFSYIZPBSYKFI-UHBFCERESA-N. The full InChI is InChI=1S/C47H55N3O7/c1-28(2)12-11-18-45(8)19-17-32-38(51)37-39(52)34-26-31-27-35-44(6,7)57-46(42(31)53,47(34,35)56-41(37)33(40(32)55-45)15-14-29(3)4)20-16-30(5)43(54)50-24-22-49(23-25-50)36-13-9-10-21-48-36/h9-10,12-14,16-17,19,21,26,31,35,51H,11,15,18,20,22-25,27H2,1-8H3/b30-16-.

What are the key properties of 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-(4-pyridin-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-[(Z)-3-methyl-4-oxo-4-(4-pyridin-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 773.97 g/mol, XLogP of 7.90, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-(4-pyridin-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 23391873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).