(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]-N,2-dimethyl-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]but-2-enamide

C46H62N2O9 — CID 23391912

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]-N,2-dimethyl-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]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]-N,2-dimethyl-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]but-2-enamide (PubChem CID 23391912) has the molecular formula C46H62N2O9 and a molecular weight of 787.01 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]-N,2-dimethyl-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]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]-N,2-dimethyl-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]but-2-enamide
• PubChem CID: 23391912
• Molecular Formula: C46H62N2O9
• Molecular Weight: 787.01 g/mol
• Exact Mass: 786.45
• 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]-N,2-dimethyl-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]but-2-enamide
• SMILES: CNCCOCCOCCN(C)C(=O)/C(C)=C\CC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)c6c(c(CC=C(C)C)c5OC431)OC(C)(CCC=C(C)C)C=C6)C2=O
• InChI: InChI=1S/C46H62N2O9/c1-28(2)12-11-17-44(8)18-16-32-37(49)36-38(50)34-26-31-27-35-43(6,7)57-45(41(31)51,46(34,35)56-40(36)33(39(32)55-44)14-13-29(3)4)19-15-30(5)42(52)48(10)21-23-54-25-24-53-22-20-47-9/h12-13,15-16,18,26,31,35,47,49H,11,14,17,19-25,27H2,1-10H3/b30-15-
• InChIKey: BEPPQRFBDCTJMU-MNDYBZJGSA-N
• XLogP: 6.87
• TPSA: 132.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.01
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-N,2-dimethyl-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]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]-N,2-dimethyl-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]but-2-enamide (CID 23391912) 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]-N,2-dimethyl-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]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]-N,2-dimethyl-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]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]-N,2-dimethyl-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]but-2-enamide is CNCCOCCOCCN(C)C(=O)/C(C)=C\CC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)c6c(c(CC=C(C)C)c5OC431)OC(C)(CCC=C(C)C)C=C6)C2=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]-N,2-dimethyl-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]but-2-enamide?

The InChIKey is BEPPQRFBDCTJMU-MNDYBZJGSA-N. The full InChI is InChI=1S/C46H62N2O9/c1-28(2)12-11-17-44(8)18-16-32-37(49)36-38(50)34-26-31-27-35-43(6,7)57-45(41(31)51,46(34,35)56-40(36)33(39(32)55-44)14-13-29(3)4)19-15-30(5)42(52)48(10)21-23-54-25-24-53-22-20-47-9/h12-13,15-16,18,26,31,35,47,49H,11,14,17,19-25,27H2,1-10H3/b30-15-.

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]-N,2-dimethyl-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]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]-N,2-dimethyl-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]but-2-enamide has a molecular weight of 787.01 g/mol, XLogP of 6.87, 17 rotatable bonds, 2 hydrogen bond donors, and 10 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]-N,2-dimethyl-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]but-2-enamide is sourced from PubChem (CID 23391912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).