2,11,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

C20H30O6 — CID 75220966

IUPAC2,11,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILESC=C1C(=O)C23C(O)CC4C(C)(C)CCCC4(CO)C2C(O)C(O)C1C3O
InChIInChI=1S/C20H30O6/c1-9-12-13(23)14(24)15-19(8-21)6-4-5-18(2,3)10(19)7-11(22)20(15,16(9)25)17(12)26/h10-15,17,21-24,26H,1,4-8H2,2-3H3
InChIKeySDGKJIAMOVJJCS-UHFFFAOYSA-N
MW366.45 g/mol
LogP0.01
Rot. Bonds1

About 2,11,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

2,11,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one (PubChem CID 75220966) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is 2,11,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one.

Molecular Properties

Compound Name2,11,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
PubChem CID75220966
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name2,11,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILESC=C1C(=O)C23C(O)CC4C(C)(C)CCCC4(CO)C2C(O)C(O)C1C3O
InChIInChI=1S/C20H30O6/c1-9-12-13(23)14(24)15-19(8-21)6-4-5-18(2,3)10(19)7-11(22)20(15,16(9)25)17(12)26/h10-15,17,21-24,26H,1,4-8H2,2-3H3
InChIKeySDGKJIAMOVJJCS-UHFFFAOYSA-N
XLogP0.01
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,4R,9R,10S,12S,13R,16R)-2,12,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 25195034
2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 14563761
2,12,16-trihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 14563769
(1R,2R,4R,8S,9S,10S,13R,16S)-2,8,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 125040620
[(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-phenylpropanoate
CID 162643232
(1R,2R,4R,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 10066480
[(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2-(trifluoromethyl)benzoate
CID 162664972
(1S,2R,5R,9S,12S)-5,9-bis(hydroxymethyl)-5-methyl-13,14-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-2-ol
CID 160722013
[(1R,4R,9R,10S,11R,12R,13S,15R,16R)-11,12,16-trihydroxy-5,5,9-trimethyl-14-methylidene-2-oxo-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 25209066
[(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-aminobutanoate
CID 155513811
(1S,4R,9R,10S,13R,16R)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 10614344
(1R,2R,3R,9R,12S)-2-hydroxy-3-(hydroxymethyl)-9-(methoxymethyl)-5,5-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one
CID 121448269

Frequently Asked Questions

What is the IUPAC name of 2,11,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The IUPAC name of 2,11,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one (CID 75220966) is 2,11,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one.
What is the SMILES notation for 2,11,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The canonical SMILES for 2,11,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one is C=C1C(=O)C23C(O)CC4C(C)(C)CCCC4(CO)C2C(O)C(O)C1C3O.
What is the InChIKey of 2,11,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The InChIKey is SDGKJIAMOVJJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c1-9-12-13(23)14(24)15-19(8-21)6-4-5-18(2,3)10(19)7-11(22)20(15,16(9)25)17(12)26/h10-15,17,21-24,26H,1,4-8H2,2-3H3.
What are the key properties of 2,11,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
2,11,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one has a molecular weight of 366.45 g/mol, XLogP of 0.01, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one is sourced from PubChem (CID 75220966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).