5,5,9-trimethyl-14-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxytetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

C26H40O8 — CID 163094469

IUPAC5,5,9-trimethyl-14-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxytetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILESC=C1C(=O)C23CCC4C(C)(C)CC(OOC5OC(CO)C(O)C(O)C5O)CC4(C)C2CCC1C3
InChIInChI=1S/C26H40O8/c1-13-14-5-6-18-25(4)11-15(33-34-23-21(30)20(29)19(28)16(12-27)32-23)10-24(2,3)17(25)7-8-26(18,9-14)22(13)31/h14-21,23,27-30H,1,5-12H2,2-4H3
InChIKeyHXDLNVIFXURGGQ-UHFFFAOYSA-N
MW480.60 g/mol
LogP1.88
Rot. Bonds4

About 5,5,9-trimethyl-14-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxytetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

5,5,9-trimethyl-14-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxytetracyclo[11.2.1.01,10.04,9]hexadecan-15-one (PubChem CID 163094469) has the molecular formula C26H40O8 and a molecular weight of 480.60 g/mol. Its IUPAC name is 5,5,9-trimethyl-14-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxytetracyclo[11.2.1.01,10.04,9]hexadecan-15-one.

Molecular Properties

Compound Name5,5,9-trimethyl-14-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxytetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
PubChem CID163094469
Molecular FormulaC26H40O8
Molecular Weight480.60 g/mol
Exact Mass480.27
IUPAC Name5,5,9-trimethyl-14-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxytetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILESC=C1C(=O)C23CCC4C(C)(C)CC(OOC5OC(CO)C(O)C(O)C5O)CC4(C)C2CCC1C3
InChIInChI=1S/C26H40O8/c1-13-14-5-6-18-25(4)11-15(33-34-23-21(30)20(29)19(28)16(12-27)32-23)10-24(2,3)17(25)7-8-26(18,9-14)22(13)31/h14-21,23,27-30H,1,5-12H2,2-4H3
InChIKeyHXDLNVIFXURGGQ-UHFFFAOYSA-N
XLogP1.88
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 5,5,9-trimethyl-14-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxytetracyclo[11.2.1.01,10.04,9]hexadecan-15-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 54196492
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9R,10R,12S)-10-hydroxy-5,9-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 162961732
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4R,5R,9S,10S,13R,15R)-5,9-dimethyl-14-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 163185303
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-(3-hydroxy-3-methylbutanoyl)oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 162942557
(1S,4S,7S,9S,10R,13R,14R)-7,14-dihydroxy-5,5,9-trimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 162966287
(1S,2S,5R,8S,9S,13R,15S)-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 11272229
(1R,4R,9R,10S,13S,14S)-14-hydroxy-5,5,9-trimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 21155666
(3aS,5aR,6R,9aS,9bS)-5a-methyl-3,9-dimethylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 163067342
2-[[(1R,9S,14R)-3,14-dihydroxy-5,5,9,14-tetramethyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 146157867
6,14-dihydroxy-5,5,9-trimethyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
CID 14733592
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 163036937
(4aS,6S,6aR,6aS,6bR,10S,12aS,14bS)-6,10-dihydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxymethyl]-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-3,13-dione
CID 90926920

Frequently Asked Questions

What is the IUPAC name of 5,5,9-trimethyl-14-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxytetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The IUPAC name of 5,5,9-trimethyl-14-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxytetracyclo[11.2.1.01,10.04,9]hexadecan-15-one (CID 163094469) is 5,5,9-trimethyl-14-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxytetracyclo[11.2.1.01,10.04,9]hexadecan-15-one.
What is the SMILES notation for 5,5,9-trimethyl-14-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxytetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The canonical SMILES for 5,5,9-trimethyl-14-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxytetracyclo[11.2.1.01,10.04,9]hexadecan-15-one is C=C1C(=O)C23CCC4C(C)(C)CC(OOC5OC(CO)C(O)C(O)C5O)CC4(C)C2CCC1C3.
What is the InChIKey of 5,5,9-trimethyl-14-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxytetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The InChIKey is HXDLNVIFXURGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O8/c1-13-14-5-6-18-25(4)11-15(33-34-23-21(30)20(29)19(28)16(12-27)32-23)10-24(2,3)17(25)7-8-26(18,9-14)22(13)31/h14-21,23,27-30H,1,5-12H2,2-4H3.
What are the key properties of 5,5,9-trimethyl-14-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxytetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
5,5,9-trimethyl-14-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxytetracyclo[11.2.1.01,10.04,9]hexadecan-15-one has a molecular weight of 480.60 g/mol, XLogP of 1.88, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,9-trimethyl-14-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxytetracyclo[11.2.1.01,10.04,9]hexadecan-15-one is sourced from PubChem (CID 163094469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).