N-[2-(3,5-dimethoxyphenyl)ethyl]-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

C48H57NO9 — CID 74047004

About N-[2-(3,5-dimethoxyphenyl)ethyl]-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

N-[2-(3,5-dimethoxyphenyl)ethyl]-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 74047004) has the molecular formula C48H57NO9 and a molecular weight of 791.98 g/mol. Its IUPAC name is N-[2-(3,5-dimethoxyphenyl)ethyl]-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: N-[2-(3,5-dimethoxyphenyl)ethyl]-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: 74047004
• Molecular Formula: C48H57NO9
• Molecular Weight: 791.98 g/mol
• Exact Mass: 791.40
• IUPAC Name: N-[2-(3,5-dimethoxyphenyl)ethyl]-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: COc1cc(CCNC(=O)C(C)=CCC23OC(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)cc(OC)c1
• InChI: InChI=1S/C48H57NO9/c1-27(2)12-11-18-46(8)19-16-34-39(50)38-40(51)36-24-31-25-37-45(6,7)58-47(43(31)52,48(36,37)57-42(38)35(41(34)56-46)14-13-28(3)4)20-15-29(5)44(53)49-21-17-30-22-32(54-9)26-33(23-30)55-10/h12-13,15-16,19,22-24,26,31,37,50H,11,14,17-18,20-21,25H2,1-10H3,(H,49,53)
• InChIKey: NONGUJXWFDLUPY-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 129.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.98
LogP ≤ 5	8.53
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 N-[2-(3,5-dimethoxyphenyl)ethyl]-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 N-[2-(3,5-dimethoxyphenyl)ethyl]-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 74047004) is N-[2-(3,5-dimethoxyphenyl)ethyl]-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 N-[2-(3,5-dimethoxyphenyl)ethyl]-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 N-[2-(3,5-dimethoxyphenyl)ethyl]-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 COc1cc(CCNC(=O)C(C)=CCC23OC(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)cc(OC)c1.

What is the InChIKey of N-[2-(3,5-dimethoxyphenyl)ethyl]-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 NONGUJXWFDLUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57NO9/c1-27(2)12-11-18-46(8)19-16-34-39(50)38-40(51)36-24-31-25-37-45(6,7)58-47(43(31)52,48(36,37)57-42(38)35(41(34)56-46)14-13-28(3)4)20-15-29(5)44(53)49-21-17-30-22-32(54-9)26-33(23-30)55-10/h12-13,15-16,19,22-24,26,31,37,50H,11,14,17-18,20-21,25H2,1-10H3,(H,49,53).

What are the key properties of N-[2-(3,5-dimethoxyphenyl)ethyl]-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?

N-[2-(3,5-dimethoxyphenyl)ethyl]-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 791.98 g/mol, XLogP of 8.53, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,5-dimethoxyphenyl)ethyl]-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 74047004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).