[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate

C22H36O8 — CID 23251836

IUPAC[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@@](C)(O)[C@@H]2[C@@H](O)[C@H](O)C(C)(C)[C@@]12O)C3O
InChIInChI=1S/C22H36O8/c1-10(23)30-13-8-21-9-19(4,27)11(16(21)25)6-7-12(21)20(5,28)15-14(24)17(26)18(2,3)22(13,15)29/h11-17,24-29H,6-9H2,1-5H3/t11-,12+,13-,14-,15+,16?,17+,19-,20-,21+,22-/m1/s1
InChIKeyVNEMCNXMJWNLDK-OMXNUPRESA-N
MW428.52 g/mol
LogP-0.29
Rot. Bonds1

About [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate

[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate (PubChem CID 23251836) has the molecular formula C22H36O8 and a molecular weight of 428.52 g/mol. Its IUPAC name is [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate.

Molecular Properties

Compound Name[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
PubChem CID23251836
Molecular FormulaC22H36O8
Molecular Weight428.52 g/mol
Exact Mass428.24
IUPAC Name[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@@](C)(O)[C@@H]2[C@@H](O)[C@H](O)C(C)(C)[C@@]12O)C3O
InChIInChI=1S/C22H36O8/c1-10(23)30-13-8-21-9-19(4,27)11(16(21)25)6-7-12(21)20(5,28)15-14(24)17(26)18(2,3)22(13,15)29/h11-17,24-29H,6-9H2,1-5H3/t11-,12+,13-,14-,15+,16?,17+,19-,20-,21+,22-/m1/s1
InChIKeyVNEMCNXMJWNLDK-OMXNUPRESA-N
XLogP-0.29
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 5-0.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate with MolForge

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Related Compounds

(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,9,14,16-heptol
CID 23251839
[(1R,3R,4S,6R,8S,9R,10R,11S,14S,15R,17S)-3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] acetate
CID 154497357
(1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol
CID 129010919
[(4R,8S,9R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
CID 16758011
(3R,4R,6S,8S,9R,10R,14R,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol
CID 131635673
[(1S,3R,4R,6R,7R,8R,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadec-9-enyl] acetate;hydrate
CID 139051644
(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl) acetate
CID 74053734
5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,9,16-hexol
CID 74033823
(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl) 3-hydroxy-2-methylbutanoate
CID 74399786
[(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate
CID 3069511
[(1S,3R,4R,6S,8S,10S,12R,13R,14R,16R)-3,4,6,12,14-pentahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
CID 15559576
[(1S,3S,4R,6S,8S,10S,12R,13R,14R,16R)-3,4,6,12,14-pentahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
CID 137078284

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate?
The IUPAC name of [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate (CID 23251836) is [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate.
What is the SMILES notation for [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate?
The canonical SMILES for [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate is CC(=O)O[C@@H]1C[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@@](C)(O)[C@@H]2[C@@H](O)[C@H](O)C(C)(C)[C@@]12O)C3O.
What is the InChIKey of [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate?
The InChIKey is VNEMCNXMJWNLDK-OMXNUPRESA-N. The full InChI is InChI=1S/C22H36O8/c1-10(23)30-13-8-21-9-19(4,27)11(16(21)25)6-7-12(21)20(5,28)15-14(24)17(26)18(2,3)22(13,15)29/h11-17,24-29H,6-9H2,1-5H3/t11-,12+,13-,14-,15+,16?,17+,19-,20-,21+,22-/m1/s1.
What are the key properties of [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate?
[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate has a molecular weight of 428.52 g/mol, XLogP of -0.29, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate is sourced from PubChem (CID 23251836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).