(Z)-N-[(2,4-dimethoxyphenyl)methyl]-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-methylbut-2-enamide

C47H55NO9 — CID 23391885

About (Z)-N-[(2,4-dimethoxyphenyl)methyl]-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-methylbut-2-enamide

(Z)-N-[(2,4-dimethoxyphenyl)methyl]-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-methylbut-2-enamide (PubChem CID 23391885) has the molecular formula C47H55NO9 and a molecular weight of 777.95 g/mol. Its IUPAC name is (Z)-N-[(2,4-dimethoxyphenyl)methyl]-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-methylbut-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(2,4-dimethoxyphenyl)methyl]-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-methylbut-2-enamide
• PubChem CID: 23391885
• Molecular Formula: C47H55NO9
• Molecular Weight: 777.95 g/mol
• Exact Mass: 777.39
• IUPAC Name: (Z)-N-[(2,4-dimethoxyphenyl)methyl]-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-methylbut-2-enamide
• SMILES: COc1ccc(CNC(=O)/C(C)=C\CC23OC(C)(C)C4CC(C=C5C(=O)c6c(O)c7c(c(CC=C(C)C)c6OC542)OC(C)(CCC=C(C)C)C=C7)C3=O)c(OC)c1
• InChI: InChI=1S/C47H55NO9/c1-26(2)12-11-19-45(8)20-18-32-38(49)37-39(50)34-22-30-23-36-44(6,7)57-46(42(30)51,47(34,36)56-41(37)33(40(32)55-45)16-13-27(3)4)21-17-28(5)43(52)48-25-29-14-15-31(53-9)24-35(29)54-10/h12-15,17-18,20,22,24,30,36,49H,11,16,19,21,23,25H2,1-10H3,(H,48,52)/b28-17-
• InChIKey: COORLAXZTMYFMM-QRQIAZFYSA-N
• XLogP: 8.49
• TPSA: 129.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.95
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
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 (Z)-N-[(2,4-dimethoxyphenyl)methyl]-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-methylbut-2-enamide?

The IUPAC name of (Z)-N-[(2,4-dimethoxyphenyl)methyl]-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-methylbut-2-enamide (CID 23391885) is (Z)-N-[(2,4-dimethoxyphenyl)methyl]-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-methylbut-2-enamide.

What is the SMILES notation for (Z)-N-[(2,4-dimethoxyphenyl)methyl]-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-methylbut-2-enamide?

The canonical SMILES for (Z)-N-[(2,4-dimethoxyphenyl)methyl]-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-methylbut-2-enamide is COc1ccc(CNC(=O)/C(C)=C\CC23OC(C)(C)C4CC(C=C5C(=O)c6c(O)c7c(c(CC=C(C)C)c6OC542)OC(C)(CCC=C(C)C)C=C7)C3=O)c(OC)c1.

What is the InChIKey of (Z)-N-[(2,4-dimethoxyphenyl)methyl]-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-methylbut-2-enamide?

The InChIKey is COORLAXZTMYFMM-QRQIAZFYSA-N. The full InChI is InChI=1S/C47H55NO9/c1-26(2)12-11-19-45(8)20-18-32-38(49)37-39(50)34-22-30-23-36-44(6,7)57-46(42(30)51,47(34,36)56-41(37)33(40(32)55-45)16-13-27(3)4)21-17-28(5)43(52)48-25-29-14-15-31(53-9)24-35(29)54-10/h12-15,17-18,20,22,24,30,36,49H,11,16,19,21,23,25H2,1-10H3,(H,48,52)/b28-17-.

What are the key properties of (Z)-N-[(2,4-dimethoxyphenyl)methyl]-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-methylbut-2-enamide?

(Z)-N-[(2,4-dimethoxyphenyl)methyl]-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-methylbut-2-enamide has a molecular weight of 777.95 g/mol, XLogP of 8.49, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(2,4-dimethoxyphenyl)methyl]-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-methylbut-2-enamide is sourced from PubChem (CID 23391885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).