(Z)-N-[2-(benzylamino)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]-N,2-dimethylbut-2-enamide

C48H58N2O7 — CID 23391908

IUPAC(Z)-N-[2-(benzylamino)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]-N,2-dimethylbut-2-enamide
SMILESCC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(C/C=C(/C)C(=O)N(C)CCNCc1ccccc1)C4=O)C3=O
InChIInChI=1S/C48H58N2O7/c1-29(2)14-13-21-46(8)22-20-34-39(51)38-40(52)36-26-33-27-37-45(6,7)57-47(43(33)53,48(36,37)56-42(38)35(41(34)55-46)18-17-30(3)4)23-19-31(5)44(54)50(9)25-24-49-28-32-15-11-10-12-16-32/h10-12,14-17,19-20,22,26,33,37,49,51H,13,18,21,23-25,27-28H2,1-9H3/b31-19-
InChIKeyBIDBHZRPBRAFIT-DXJNIWACSA-N
MW775.00 g/mol
LogP8.40
Rot. Bonds13

About (Z)-N-[2-(benzylamino)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]-N,2-dimethylbut-2-enamide

(Z)-N-[2-(benzylamino)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]-N,2-dimethylbut-2-enamide (PubChem CID 23391908) has the molecular formula C48H58N2O7 and a molecular weight of 775.00 g/mol. Its IUPAC name is (Z)-N-[2-(benzylamino)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]-N,2-dimethylbut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-(benzylamino)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]-N,2-dimethylbut-2-enamide
PubChem CID23391908
Molecular FormulaC48H58N2O7
Molecular Weight775.00 g/mol
Exact Mass774.42
IUPAC Name(Z)-N-[2-(benzylamino)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]-N,2-dimethylbut-2-enamide
SMILESCC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(C/C=C(/C)C(=O)N(C)CCNCc1ccccc1)C4=O)C3=O
InChIInChI=1S/C48H58N2O7/c1-29(2)14-13-21-46(8)22-20-34-39(51)38-40(52)36-26-33-27-37-45(6,7)57-47(43(33)53,48(36,37)56-42(38)35(41(34)55-46)18-17-30(3)4)23-19-31(5)44(54)50(9)25-24-49-28-32-15-11-10-12-16-32/h10-12,14-17,19-20,22,26,33,37,49,51H,13,18,21,23-25,27-28H2,1-9H3/b31-19-
InChIKeyBIDBHZRPBRAFIT-DXJNIWACSA-N
XLogP8.40
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.00
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze (Z)-N-[2-(benzylamino)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]-N,2-dimethylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-(benzylamino)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]-N,2-dimethylbut-2-enamide?
The IUPAC name of (Z)-N-[2-(benzylamino)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]-N,2-dimethylbut-2-enamide (CID 23391908) is (Z)-N-[2-(benzylamino)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]-N,2-dimethylbut-2-enamide.
What is the SMILES notation for (Z)-N-[2-(benzylamino)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]-N,2-dimethylbut-2-enamide?
The canonical SMILES for (Z)-N-[2-(benzylamino)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]-N,2-dimethylbut-2-enamide is CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(C/C=C(/C)C(=O)N(C)CCNCc1ccccc1)C4=O)C3=O.
What is the InChIKey of (Z)-N-[2-(benzylamino)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]-N,2-dimethylbut-2-enamide?
The InChIKey is BIDBHZRPBRAFIT-DXJNIWACSA-N. The full InChI is InChI=1S/C48H58N2O7/c1-29(2)14-13-21-46(8)22-20-34-39(51)38-40(52)36-26-33-27-37-45(6,7)57-47(43(33)53,48(36,37)56-42(38)35(41(34)55-46)18-17-30(3)4)23-19-31(5)44(54)50(9)25-24-49-28-32-15-11-10-12-16-32/h10-12,14-17,19-20,22,26,33,37,49,51H,13,18,21,23-25,27-28H2,1-9H3/b31-19-.
What are the key properties of (Z)-N-[2-(benzylamino)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]-N,2-dimethylbut-2-enamide?
(Z)-N-[2-(benzylamino)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]-N,2-dimethylbut-2-enamide has a molecular weight of 775.00 g/mol, XLogP of 8.40, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-(benzylamino)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]-N,2-dimethylbut-2-enamide is sourced from PubChem (CID 23391908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).