12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-piperidin-1-ylbut-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione

C44H57NO8 — CID 23391920

IUPAC12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-piperidin-1-ylbut-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione
SMILESCOC1C2CC3C(C)(C)OC(C/C=C(/C)C(=O)N4CCCCC4)(C2=O)C32Oc3c(CC=C(C)C)c4c(c(O)c3C(=O)C12)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C44H57NO8/c1-25(2)14-13-19-42(8)20-18-28-34(46)32-35(47)33-38(50-9)30-24-31-41(6,7)53-43(39(30)48,21-17-27(5)40(49)45-22-11-10-12-23-45)44(31,33)52-37(32)29(36(28)51-42)16-15-26(3)4/h14-15,17-18,20,30-31,33,38,46H,10-13,16,19,21-24H2,1-9H3/b27-17-
InChIKeyUMGHBSSGEIUTGJ-PKAZHMFMSA-N
MW727.94 g/mol
LogP7.87
Rot. Bonds9

About 12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-piperidin-1-ylbut-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione

12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-piperidin-1-ylbut-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione (PubChem CID 23391920) has the molecular formula C44H57NO8 and a molecular weight of 727.94 g/mol. Its IUPAC name is 12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-piperidin-1-ylbut-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione.

Molecular Properties

Compound Name12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-piperidin-1-ylbut-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione
PubChem CID23391920
Molecular FormulaC44H57NO8
Molecular Weight727.94 g/mol
Exact Mass727.41
IUPAC Name12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-piperidin-1-ylbut-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione
SMILESCOC1C2CC3C(C)(C)OC(C/C=C(/C)C(=O)N4CCCCC4)(C2=O)C32Oc3c(CC=C(C)C)c4c(c(O)c3C(=O)C12)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C44H57NO8/c1-25(2)14-13-19-42(8)20-18-28-34(46)32-35(47)33-38(50-9)30-24-31-41(6,7)53-43(39(30)48,21-17-27(5)40(49)45-22-11-10-12-23-45)44(31,33)52-37(32)29(36(28)51-42)16-15-26(3)4/h14-15,17-18,20,30-31,33,38,46H,10-13,16,19,21-24H2,1-9H3/b27-17-
InChIKeyUMGHBSSGEIUTGJ-PKAZHMFMSA-N
XLogP7.87
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.94
LogP ≤ 57.87
H-Bond Donors ≤ 51
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 12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-piperidin-1-ylbut-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-piperidin-1-ylbut-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione?
The IUPAC name of 12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-piperidin-1-ylbut-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione (CID 23391920) is 12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-piperidin-1-ylbut-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione.
What is the SMILES notation for 12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-piperidin-1-ylbut-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione?
The canonical SMILES for 12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-piperidin-1-ylbut-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione is COC1C2CC3C(C)(C)OC(C/C=C(/C)C(=O)N4CCCCC4)(C2=O)C32Oc3c(CC=C(C)C)c4c(c(O)c3C(=O)C12)C=CC(C)(CCC=C(C)C)O4.
What is the InChIKey of 12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-piperidin-1-ylbut-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione?
The InChIKey is UMGHBSSGEIUTGJ-PKAZHMFMSA-N. The full InChI is InChI=1S/C44H57NO8/c1-25(2)14-13-19-42(8)20-18-28-34(46)32-35(47)33-38(50-9)30-24-31-41(6,7)53-43(39(30)48,21-17-27(5)40(49)45-22-11-10-12-23-45)44(31,33)52-37(32)29(36(28)51-42)16-15-26(3)4/h14-15,17-18,20,30-31,33,38,46H,10-13,16,19,21-24H2,1-9H3/b27-17-.
What are the key properties of 12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-piperidin-1-ylbut-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione?
12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-piperidin-1-ylbut-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione has a molecular weight of 727.94 g/mol, XLogP of 7.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-piperidin-1-ylbut-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione is sourced from PubChem (CID 23391920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).