(Z)-N-(1,3-benzodioxol-5-ylmethyl)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxaheptacyclo[15.5.1.02,15.02,22.04,13.06,11.019,22]tricosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enamide

C47H51NO9 — CID 142008953

About (Z)-N-(1,3-benzodioxol-5-ylmethyl)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxaheptacyclo[15.5.1.02,15.02,22.04,13.06,11.019,22]tricosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enamide

(Z)-N-(1,3-benzodioxol-5-ylmethyl)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxaheptacyclo[15.5.1.02,15.02,22.04,13.06,11.019,22]tricosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enamide (PubChem CID 142008953) has the molecular formula C47H51NO9 and a molecular weight of 773.92 g/mol. Its IUPAC name is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxaheptacyclo[15.5.1.02,15.02,22.04,13.06,11.019,22]tricosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(1,3-benzodioxol-5-ylmethyl)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxaheptacyclo[15.5.1.02,15.02,22.04,13.06,11.019,22]tricosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enamide
• PubChem CID: 142008953
• Molecular Formula: C47H51NO9
• Molecular Weight: 773.92 g/mol
• Exact Mass: 773.36
• IUPAC Name: (Z)-N-(1,3-benzodioxol-5-ylmethyl)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxaheptacyclo[15.5.1.02,15.02,22.04,13.06,11.019,22]tricosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enamide
• SMILES: CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C21C(C)(C)OC1(C/C=C(/C)C(=O)NCc1ccc2c(c1)OCO2)C4=O)C3=O
• InChI: InChI=1S/C47H51NO9/c1-25(2)10-9-17-44(8)18-16-30-37(49)36-38(50)32-21-29-22-35-46(32,56-40(36)31(39(30)55-44)13-11-26(3)4)47(35)43(6,7)57-45(47,41(29)51)19-15-27(5)42(52)48-23-28-12-14-33-34(20-28)54-24-53-33/h10-12,14-16,18,20-21,29,35,49H,9,13,17,19,22-24H2,1-8H3,(H,48,52)/b27-15-
• InChIKey: KHWKORZOZFDFCX-DICXZTSXSA-N
• XLogP: 8.20
• TPSA: 129.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.92
LogP ≤ 5	8.20
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-(1,3-benzodioxol-5-ylmethyl)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxaheptacyclo[15.5.1.02,15.02,22.04,13.06,11.019,22]tricosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enamide?

The IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxaheptacyclo[15.5.1.02,15.02,22.04,13.06,11.019,22]tricosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enamide (CID 142008953) is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxaheptacyclo[15.5.1.02,15.02,22.04,13.06,11.019,22]tricosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enamide.

What is the SMILES notation for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxaheptacyclo[15.5.1.02,15.02,22.04,13.06,11.019,22]tricosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enamide?

The canonical SMILES for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxaheptacyclo[15.5.1.02,15.02,22.04,13.06,11.019,22]tricosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enamide is CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C21C(C)(C)OC1(C/C=C(/C)C(=O)NCc1ccc2c(c1)OCO2)C4=O)C3=O.

What is the InChIKey of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxaheptacyclo[15.5.1.02,15.02,22.04,13.06,11.019,22]tricosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enamide?

The InChIKey is KHWKORZOZFDFCX-DICXZTSXSA-N. The full InChI is InChI=1S/C47H51NO9/c1-25(2)10-9-17-44(8)18-16-30-37(49)36-38(50)32-21-29-22-35-46(32,56-40(36)31(39(30)55-44)13-11-26(3)4)47(35)43(6,7)57-45(47,41(29)51)19-15-27(5)42(52)48-23-28-12-14-33-34(20-28)54-24-53-33/h10-12,14-16,18,20-21,29,35,49H,9,13,17,19,22-24H2,1-8H3,(H,48,52)/b27-15-.

What are the key properties of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxaheptacyclo[15.5.1.02,15.02,22.04,13.06,11.019,22]tricosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enamide?

(Z)-N-(1,3-benzodioxol-5-ylmethyl)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxaheptacyclo[15.5.1.02,15.02,22.04,13.06,11.019,22]tricosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enamide has a molecular weight of 773.92 g/mol, XLogP of 8.20, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxaheptacyclo[15.5.1.02,15.02,22.04,13.06,11.019,22]tricosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enamide is sourced from PubChem (CID 142008953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).