(Z)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-N-(3-piperidin-1-ylpropyl)but-2-enamide

C46H60N2O7 — CID 23391906

About (Z)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-N-(3-piperidin-1-ylpropyl)but-2-enamide

(Z)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-N-(3-piperidin-1-ylpropyl)but-2-enamide (PubChem CID 23391906) has the molecular formula C46H60N2O7 and a molecular weight of 752.99 g/mol. Its IUPAC name is (Z)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-N-(3-piperidin-1-ylpropyl)but-2-enamide.

Molecular Properties

• Compound Name: (Z)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-N-(3-piperidin-1-ylpropyl)but-2-enamide
• PubChem CID: 23391906
• Molecular Formula: C46H60N2O7
• Molecular Weight: 752.99 g/mol
• Exact Mass: 752.44
• IUPAC Name: (Z)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-N-(3-piperidin-1-ylpropyl)but-2-enamide
• 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)NCCCN1CCCCC1)C4=O)C3=O
• InChI: InChI=1S/C46H60N2O7/c1-28(2)14-12-19-44(8)20-18-32-37(49)36-38(50)34-26-31-27-35-43(6,7)55-45(41(31)51,46(34,35)54-40(36)33(39(32)53-44)16-15-29(3)4)21-17-30(5)42(52)47-22-13-25-48-23-10-9-11-24-48/h14-15,17-18,20,26,31,35,49H,9-13,16,19,21-25,27H2,1-8H3,(H,47,52)/b30-17-
• InChIKey: GWQGZNXCICQKJI-LQNQUEJISA-N
• XLogP: 8.15
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.99
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-N-(3-piperidin-1-ylpropyl)but-2-enamide?

The IUPAC name of (Z)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-N-(3-piperidin-1-ylpropyl)but-2-enamide (CID 23391906) is (Z)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-N-(3-piperidin-1-ylpropyl)but-2-enamide.

What is the SMILES notation for (Z)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-N-(3-piperidin-1-ylpropyl)but-2-enamide?

The canonical SMILES for (Z)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-N-(3-piperidin-1-ylpropyl)but-2-enamide 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)NCCCN1CCCCC1)C4=O)C3=O.

What is the InChIKey of (Z)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-N-(3-piperidin-1-ylpropyl)but-2-enamide?

The InChIKey is GWQGZNXCICQKJI-LQNQUEJISA-N. The full InChI is InChI=1S/C46H60N2O7/c1-28(2)14-12-19-44(8)20-18-32-37(49)36-38(50)34-26-31-27-35-43(6,7)55-45(41(31)51,46(34,35)54-40(36)33(39(32)53-44)16-15-29(3)4)21-17-30(5)42(52)47-22-13-25-48-23-10-9-11-24-48/h14-15,17-18,20,26,31,35,49H,9-13,16,19,21-25,27H2,1-8H3,(H,47,52)/b30-17-.

What are the key properties of (Z)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-N-(3-piperidin-1-ylpropyl)but-2-enamide?

(Z)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-N-(3-piperidin-1-ylpropyl)but-2-enamide has a molecular weight of 752.99 g/mol, XLogP of 8.15, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-N-(3-piperidin-1-ylpropyl)but-2-enamide is sourced from PubChem (CID 23391906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).