N-[2-(diethylamino)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

C44H58N2O7 — CID 72594938

About N-[2-(diethylamino)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-(diethylamino)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 72594938) has the molecular formula C44H58N2O7 and a molecular weight of 726.95 g/mol. Its IUPAC name is N-[2-(diethylamino)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-(diethylamino)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: 72594938
• Molecular Formula: C44H58N2O7
• Molecular Weight: 726.95 g/mol
• Exact Mass: 726.42
• IUPAC Name: N-[2-(diethylamino)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: CCN(CC)CCNC(=O)C(C)=CCC12OC(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/C44H58N2O7/c1-11-46(12-2)23-22-45-40(50)28(7)17-21-43-39(49)29-24-32-36(48)34-35(47)30-18-20-42(10,19-13-14-26(3)4)51-37(30)31(16-15-27(5)6)38(34)52-44(32,43)33(25-29)41(8,9)53-43/h14-15,17-18,20,24,29,33,47H,11-13,16,19,21-23,25H2,1-10H3,(H,45,50)
• InChIKey: AIQCZQANCMJORP-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.95
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(diethylamino)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-(diethylamino)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 72594938) is N-[2-(diethylamino)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-(diethylamino)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-(diethylamino)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 CCN(CC)CCNC(=O)C(C)=CCC12OC(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 N-[2-(diethylamino)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 AIQCZQANCMJORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N2O7/c1-11-46(12-2)23-22-45-40(50)28(7)17-21-43-39(49)29-24-32-36(48)34-35(47)30-18-20-42(10,19-13-14-26(3)4)51-37(30)31(16-15-27(5)6)38(34)52-44(32,43)33(25-29)41(8,9)53-43/h14-15,17-18,20,24,29,33,47H,11-13,16,19,21-23,25H2,1-10H3,(H,45,50).

What are the key properties of N-[2-(diethylamino)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-(diethylamino)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 726.95 g/mol, XLogP of 7.61, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)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 72594938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).