[(1R,4S,10S,11S)-6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

C22H32O5 — CID 59284374

IUPAC[(1R,4S,10S,11S)-6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILESC=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)C(O)CCC4(C)[C@@H]2[C@@H](OC(C)=O)CC1(O)C3
InChIInChI=1S/C22H32O5/c1-12-18(25)21-9-6-15-19(3,4)16(24)7-8-20(15,5)17(21)14(27-13(2)23)10-22(12,26)11-21/h14-17,24,26H,1,6-11H2,2-5H3/t14-,15+,16?,17-,20?,21+,22?/m0/s1
InChIKeyWHZLWVSNLYWKSA-JXEIHOGLSA-N
MW376.49 g/mol
LogP2.78
Rot. Bonds1

About [(1R,4S,10S,11S)-6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

[(1R,4S,10S,11S)-6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (PubChem CID 59284374) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(1R,4S,10S,11S)-6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate.

Molecular Properties

Compound Name[(1R,4S,10S,11S)-6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID59284374
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(1R,4S,10S,11S)-6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILESC=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)C(O)CCC4(C)[C@@H]2[C@@H](OC(C)=O)CC1(O)C3
InChIInChI=1S/C22H32O5/c1-12-18(25)21-9-6-15-19(3,4)16(24)7-8-20(15,5)17(21)14(27-13(2)23)10-22(12,26)11-21/h14-17,24,26H,1,6-11H2,2-5H3/t14-,15+,16?,17-,20?,21+,22?/m0/s1
InChIKeyWHZLWVSNLYWKSA-JXEIHOGLSA-N
XLogP2.78
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,4S,10S,11S)-6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate with MolForge

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Related Compounds

[(1R,4S,5R,9R,10S,11R,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 163037849
[(1R,5R,9R,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 146156779
[(3S,4aR,5R,6aR,6aR,6bR,8aR,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-5-yl] acetate
CID 71714261
[(1R,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 11749273
methyl 13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 3795051
methyl (1R,4R,5R,9R,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 6713069
[(1S,2R,3R,4S,6R,7S,9S,10S,11S,13R,15R)-2,3,6,11-tetraacetyloxy-13,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162855129
[(3aR,5aS,7S,9aR,9bS,10S,11aS)-7-hydroxy-6,6,9a-trimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-10-yl] acetate
CID 162961729
[(1R,2S,3S,5S,8S,9R,11R,15S)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 162858820
[(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
methyl (1S,4R,5R,9S,10R,11S,13R)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 21143850
[(1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]methyl acetate
CID 11337006

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,10S,11S)-6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The IUPAC name of [(1R,4S,10S,11S)-6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (CID 59284374) is [(1R,4S,10S,11S)-6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate.
What is the SMILES notation for [(1R,4S,10S,11S)-6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The canonical SMILES for [(1R,4S,10S,11S)-6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate is C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)C(O)CCC4(C)[C@@H]2[C@@H](OC(C)=O)CC1(O)C3.
What is the InChIKey of [(1R,4S,10S,11S)-6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The InChIKey is WHZLWVSNLYWKSA-JXEIHOGLSA-N. The full InChI is InChI=1S/C22H32O5/c1-12-18(25)21-9-6-15-19(3,4)16(24)7-8-20(15,5)17(21)14(27-13(2)23)10-22(12,26)11-21/h14-17,24,26H,1,6-11H2,2-5H3/t14-,15+,16?,17-,20?,21+,22?/m0/s1.
What are the key properties of [(1R,4S,10S,11S)-6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
[(1R,4S,10S,11S)-6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate has a molecular weight of 376.49 g/mol, XLogP of 2.78, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,10S,11S)-6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate is sourced from PubChem (CID 59284374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).