(Z)-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-methoxyphenyl)methyl]-2-methylbut-2-enamide

C46H53NO8 — CID 23391883

IUPAC(Z)-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-methoxyphenyl)methyl]-2-methylbut-2-enamide
SMILESCOc1ccccc1CNC(=O)/C(C)=C\CC12OC(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
InChIInChI=1S/C46H53NO8/c1-26(2)13-12-20-44(8)21-19-31-37(48)36-38(49)33-23-30-24-35-43(6,7)55-45(41(30)50,46(33,35)54-40(36)32(39(31)53-44)17-16-27(3)4)22-18-28(5)42(51)47-25-29-14-10-11-15-34(29)52-9/h10-11,13-16,18-19,21,23,30,35,48H,12,17,20,22,24-25H2,1-9H3,(H,47,51)/b28-18-
InChIKeyOFTVVRDMVAELDZ-VEILYXNESA-N
MW747.93 g/mol
LogP8.48
Rot. Bonds11

About (Z)-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-methoxyphenyl)methyl]-2-methylbut-2-enamide

(Z)-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-methoxyphenyl)methyl]-2-methylbut-2-enamide (PubChem CID 23391883) has the molecular formula C46H53NO8 and a molecular weight of 747.93 g/mol. Its IUPAC name is (Z)-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-methoxyphenyl)methyl]-2-methylbut-2-enamide.

Molecular Properties

Compound Name(Z)-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-methoxyphenyl)methyl]-2-methylbut-2-enamide
PubChem CID23391883
Molecular FormulaC46H53NO8
Molecular Weight747.93 g/mol
Exact Mass747.38
IUPAC Name(Z)-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-methoxyphenyl)methyl]-2-methylbut-2-enamide
SMILESCOc1ccccc1CNC(=O)/C(C)=C\CC12OC(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
InChIInChI=1S/C46H53NO8/c1-26(2)13-12-20-44(8)21-19-31-37(48)36-38(49)33-23-30-24-35-43(6,7)55-45(41(30)50,46(33,35)54-40(36)32(39(31)53-44)17-16-27(3)4)22-18-28(5)42(51)47-25-29-14-10-11-15-34(29)52-9/h10-11,13-16,18-19,21,23,30,35,48H,12,17,20,22,24-25H2,1-9H3,(H,47,51)/b28-18-
InChIKeyOFTVVRDMVAELDZ-VEILYXNESA-N
XLogP8.48
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.93
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-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-methoxyphenyl)methyl]-2-methylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-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-methoxyphenyl)methyl]-2-methylbut-2-enamide?
The IUPAC name of (Z)-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-methoxyphenyl)methyl]-2-methylbut-2-enamide (CID 23391883) is (Z)-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-methoxyphenyl)methyl]-2-methylbut-2-enamide.
What is the SMILES notation for (Z)-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-methoxyphenyl)methyl]-2-methylbut-2-enamide?
The canonical SMILES for (Z)-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-methoxyphenyl)methyl]-2-methylbut-2-enamide is COc1ccccc1CNC(=O)/C(C)=C\CC12OC(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 (Z)-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-methoxyphenyl)methyl]-2-methylbut-2-enamide?
The InChIKey is OFTVVRDMVAELDZ-VEILYXNESA-N. The full InChI is InChI=1S/C46H53NO8/c1-26(2)13-12-20-44(8)21-19-31-37(48)36-38(49)33-23-30-24-35-43(6,7)55-45(41(30)50,46(33,35)54-40(36)32(39(31)53-44)17-16-27(3)4)22-18-28(5)42(51)47-25-29-14-10-11-15-34(29)52-9/h10-11,13-16,18-19,21,23,30,35,48H,12,17,20,22,24-25H2,1-9H3,(H,47,51)/b28-18-.
What are the key properties of (Z)-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-methoxyphenyl)methyl]-2-methylbut-2-enamide?
(Z)-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-methoxyphenyl)methyl]-2-methylbut-2-enamide has a molecular weight of 747.93 g/mol, XLogP of 8.48, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-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-methoxyphenyl)methyl]-2-methylbut-2-enamide is sourced from PubChem (CID 23391883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).