19-[(Z)-4-(4-cyclopentylpiperazin-1-yl)-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-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

C47H60N2O7 — CID 59914991

About 19-[(Z)-4-(4-cyclopentylpiperazin-1-yl)-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-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

19-[(Z)-4-(4-cyclopentylpiperazin-1-yl)-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-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 59914991) has the molecular formula C47H60N2O7 and a molecular weight of 765.00 g/mol. Its IUPAC name is 19-[(Z)-4-(4-cyclopentylpiperazin-1-yl)-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-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: 19-[(Z)-4-(4-cyclopentylpiperazin-1-yl)-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-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: 59914991
• Molecular Formula: C47H60N2O7
• Molecular Weight: 765.00 g/mol
• Exact Mass: 764.44
• IUPAC Name: 19-[(Z)-4-(4-cyclopentylpiperazin-1-yl)-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-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(C2CCCC2)CC1)C4=O)C3=O
• InChI: InChI=1S/C47H60N2O7/c1-28(2)12-11-19-45(8)20-18-33-38(50)37-39(51)35-26-31-27-36-44(6,7)56-46(42(31)52,47(35,36)55-41(37)34(40(33)54-45)16-15-29(3)4)21-17-30(5)43(53)49-24-22-48(23-25-49)32-13-9-10-14-32/h12,15,17-18,20,26,31-32,36,50H,9-11,13-14,16,19,21-25,27H2,1-8H3/b30-17-
• InChIKey: GPODSHIIIXWTQW-LQNQUEJISA-N
• XLogP: 8.24
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.00
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 19-[(Z)-4-(4-cyclopentylpiperazin-1-yl)-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-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 19-[(Z)-4-(4-cyclopentylpiperazin-1-yl)-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-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 59914991) is 19-[(Z)-4-(4-cyclopentylpiperazin-1-yl)-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-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 19-[(Z)-4-(4-cyclopentylpiperazin-1-yl)-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-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 19-[(Z)-4-(4-cyclopentylpiperazin-1-yl)-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-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(C2CCCC2)CC1)C4=O)C3=O.

What is the InChIKey of 19-[(Z)-4-(4-cyclopentylpiperazin-1-yl)-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-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 GPODSHIIIXWTQW-LQNQUEJISA-N. The full InChI is InChI=1S/C47H60N2O7/c1-28(2)12-11-19-45(8)20-18-33-38(50)37-39(51)35-26-31-27-36-44(6,7)56-46(42(31)52,47(35,36)55-41(37)34(40(33)54-45)16-15-29(3)4)21-17-30(5)43(53)49-24-22-48(23-25-49)32-13-9-10-14-32/h12,15,17-18,20,26,31-32,36,50H,9-11,13-14,16,19,21-25,27H2,1-8H3/b30-17-.

What are the key properties of 19-[(Z)-4-(4-cyclopentylpiperazin-1-yl)-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-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?

19-[(Z)-4-(4-cyclopentylpiperazin-1-yl)-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-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 765.00 g/mol, XLogP of 8.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[(Z)-4-(4-cyclopentylpiperazin-1-yl)-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-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 59914991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).