(1R,2R,4R,8R,9R,10R,11S,13R,14R,16R)-2,8,11,16-tetrahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

C20H32O5 — CID 98101795

IUPAC(1R,2R,4R,8R,9R,10R,11S,13R,14R,16R)-2,8,11,16-tetrahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILESC[C@H]1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@@H](O)[C@@]4(C)[C@H]2[C@@H](O)C[C@H]1[C@H]3O
InChIInChI=1S/C20H32O5/c1-9-10-7-11(21)15-19(4)12(18(2,3)6-5-13(19)22)8-14(23)20(15,16(9)24)17(10)25/h9-15,17,21-23,25H,5-8H2,1-4H3/t9-,10-,11+,12-,13-,14-,15-,17-,19+,20-/m1/s1
InChIKeyGPITUBGISIVOSF-LVRVDCMYSA-N
MW352.47 g/mol
LogP1.12
Rot. Bonds

About (1R,2R,4R,8R,9R,10R,11S,13R,14R,16R)-2,8,11,16-tetrahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

(1R,2R,4R,8R,9R,10R,11S,13R,14R,16R)-2,8,11,16-tetrahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one (PubChem CID 98101795) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1R,2R,4R,8R,9R,10R,11S,13R,14R,16R)-2,8,11,16-tetrahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one.

Molecular Properties

Compound Name(1R,2R,4R,8R,9R,10R,11S,13R,14R,16R)-2,8,11,16-tetrahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
PubChem CID98101795
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(1R,2R,4R,8R,9R,10R,11S,13R,14R,16R)-2,8,11,16-tetrahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILESC[C@H]1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@@H](O)[C@@]4(C)[C@H]2[C@@H](O)C[C@H]1[C@H]3O
InChIInChI=1S/C20H32O5/c1-9-10-7-11(21)15-19(4)12(18(2,3)6-5-13(19)22)8-14(23)20(15,16(9)24)17(10)25/h9-15,17,21-23,25H,5-8H2,1-4H3/t9-,10-,11+,12-,13-,14-,15-,17-,19+,20-/m1/s1
InChIKeyGPITUBGISIVOSF-LVRVDCMYSA-N
XLogP1.12
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,2R,4R,8R,9R,10R,11S,13R,14R,16R)-2,8,11,16-tetrahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one with MolForge

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Related Compounds

(1S,2R,6R,8S,12R,13R,14R,15R,17R,18R)-12,15-dihydroxy-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one
CID 11887181
[(1S,2R,4R,8R,9R,10R,11S,13R,14R,16R)-11-acetyloxy-2,16-dihydroxy-5,5,9,14-tetramethyl-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 97182302
[(1S,2R,4R,8R,9R,10R,11S,13R,14R,16S)-11-acetyloxy-2,16-dihydroxy-5,5,9,14-tetramethyl-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 7160241
2,12,16-trihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 75051953
(1R,2R,4S,5S,9S,10S,12S,13S,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162981684
(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-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162936021
4-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
CID 162999805
(1S,2S,5S,6R,8R,9R,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 127048954
(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
(3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate
CID 4238832
[(4R,8R,9R,13R)-11-acetyloxy-2,13,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 146028214

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,8R,9R,10R,11S,13R,14R,16R)-2,8,11,16-tetrahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The IUPAC name of (1R,2R,4R,8R,9R,10R,11S,13R,14R,16R)-2,8,11,16-tetrahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one (CID 98101795) is (1R,2R,4R,8R,9R,10R,11S,13R,14R,16R)-2,8,11,16-tetrahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one.
What is the SMILES notation for (1R,2R,4R,8R,9R,10R,11S,13R,14R,16R)-2,8,11,16-tetrahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The canonical SMILES for (1R,2R,4R,8R,9R,10R,11S,13R,14R,16R)-2,8,11,16-tetrahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one is C[C@H]1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@@H](O)[C@@]4(C)[C@H]2[C@@H](O)C[C@H]1[C@H]3O.
What is the InChIKey of (1R,2R,4R,8R,9R,10R,11S,13R,14R,16R)-2,8,11,16-tetrahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The InChIKey is GPITUBGISIVOSF-LVRVDCMYSA-N. The full InChI is InChI=1S/C20H32O5/c1-9-10-7-11(21)15-19(4)12(18(2,3)6-5-13(19)22)8-14(23)20(15,16(9)24)17(10)25/h9-15,17,21-23,25H,5-8H2,1-4H3/t9-,10-,11+,12-,13-,14-,15-,17-,19+,20-/m1/s1.
What are the key properties of (1R,2R,4R,8R,9R,10R,11S,13R,14R,16R)-2,8,11,16-tetrahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
(1R,2R,4R,8R,9R,10R,11S,13R,14R,16R)-2,8,11,16-tetrahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one has a molecular weight of 352.47 g/mol, XLogP of 1.12, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,8R,9R,10R,11S,13R,14R,16R)-2,8,11,16-tetrahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one is sourced from PubChem (CID 98101795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).