[(1S,3R,7S,8S,9R,10R,13R,14R)-9,10,13-triacetyloxy-14-hydroxy-4,8,12,15,15-pentamethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate

C28H40O9 — CID 15884916

IUPAC[(1S,3R,7S,8S,9R,10R,13R,14R)-9,10,13-triacetyloxy-14-hydroxy-4,8,12,15,15-pentamethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate
SMILESCC(=O)O[C@@H]1C(C)=C2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)[C@@H](OC(C)=O)CC=C(C)[C@H]3C[C@H]([C@H]1O)C2(C)C
InChIInChI=1S/C28H40O9/c1-13-10-11-21(34-15(3)29)28(9)19(13)12-20-23(33)24(35-16(4)30)14(2)22(27(20,7)8)25(36-17(5)31)26(28)37-18(6)32/h10,19-21,23-26,33H,11-12H2,1-9H3/t19-,20-,21+,23-,24-,25-,26+,28+/m1/s1
InChIKeyILJUDOZZZICPKP-CKCBPYBCSA-N
MW520.62 g/mol
LogP3.42
Rot. Bonds4

About [(1S,3R,7S,8S,9R,10R,13R,14R)-9,10,13-triacetyloxy-14-hydroxy-4,8,12,15,15-pentamethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate

[(1S,3R,7S,8S,9R,10R,13R,14R)-9,10,13-triacetyloxy-14-hydroxy-4,8,12,15,15-pentamethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate (PubChem CID 15884916) has the molecular formula C28H40O9 and a molecular weight of 520.62 g/mol. Its IUPAC name is [(1S,3R,7S,8S,9R,10R,13R,14R)-9,10,13-triacetyloxy-14-hydroxy-4,8,12,15,15-pentamethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,9R,10R,13R,14R)-9,10,13-triacetyloxy-14-hydroxy-4,8,12,15,15-pentamethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate
PubChem CID15884916
Molecular FormulaC28H40O9
Molecular Weight520.62 g/mol
Exact Mass520.27
IUPAC Name[(1S,3R,7S,8S,9R,10R,13R,14R)-9,10,13-triacetyloxy-14-hydroxy-4,8,12,15,15-pentamethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate
SMILESCC(=O)O[C@@H]1C(C)=C2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)[C@@H](OC(C)=O)CC=C(C)[C@H]3C[C@H]([C@H]1O)C2(C)C
InChIInChI=1S/C28H40O9/c1-13-10-11-21(34-15(3)29)28(9)19(13)12-20-23(33)24(35-16(4)30)14(2)22(27(20,7)8)25(36-17(5)31)26(28)37-18(6)32/h10,19-21,23-26,33H,11-12H2,1-9H3/t19-,20-,21+,23-,24-,25-,26+,28+/m1/s1
InChIKeyILJUDOZZZICPKP-CKCBPYBCSA-N
XLogP3.42
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,3R,7S,8S,9R,10R,13R,14R)-9,10,13-triacetyloxy-14-hydroxy-4,8,12,15,15-pentamethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate with MolForge

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Related Compounds

[(1R,3R,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate
CID 10875024
[9-acetyloxy-2,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-(2-oxopropyl)-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 162841132
(5,7,9,10,13-pentaacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-tricyclo[9.3.1.03,8]pentadec-11-enyl)methyl acetate
CID 78385523
[(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12-tetraacetyloxy-15-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10794393
(2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 78146447
[(1'R,2S,3'R,8'S)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
CID 101423025
[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,10-diacetyloxy-5,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 10577146
[(3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
CID 5321691
[(2R,5S,9R)-9-acetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 163054061
[(1R,3R,8S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate
CID 22210047
[(1R,2R,3R,4S,7R,9S,10S,11R,12R)-2,4,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate
CID 102533706
(8-acetyloxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-9-yl) 4-hydroxy-2-methylbut-2-enoate
CID 163056274

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,9R,10R,13R,14R)-9,10,13-triacetyloxy-14-hydroxy-4,8,12,15,15-pentamethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate?
The IUPAC name of [(1S,3R,7S,8S,9R,10R,13R,14R)-9,10,13-triacetyloxy-14-hydroxy-4,8,12,15,15-pentamethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate (CID 15884916) is [(1S,3R,7S,8S,9R,10R,13R,14R)-9,10,13-triacetyloxy-14-hydroxy-4,8,12,15,15-pentamethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate.
What is the SMILES notation for [(1S,3R,7S,8S,9R,10R,13R,14R)-9,10,13-triacetyloxy-14-hydroxy-4,8,12,15,15-pentamethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate?
The canonical SMILES for [(1S,3R,7S,8S,9R,10R,13R,14R)-9,10,13-triacetyloxy-14-hydroxy-4,8,12,15,15-pentamethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate is CC(=O)O[C@@H]1C(C)=C2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)[C@@H](OC(C)=O)CC=C(C)[C@H]3C[C@H]([C@H]1O)C2(C)C.
What is the InChIKey of [(1S,3R,7S,8S,9R,10R,13R,14R)-9,10,13-triacetyloxy-14-hydroxy-4,8,12,15,15-pentamethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate?
The InChIKey is ILJUDOZZZICPKP-CKCBPYBCSA-N. The full InChI is InChI=1S/C28H40O9/c1-13-10-11-21(34-15(3)29)28(9)19(13)12-20-23(33)24(35-16(4)30)14(2)22(27(20,7)8)25(36-17(5)31)26(28)37-18(6)32/h10,19-21,23-26,33H,11-12H2,1-9H3/t19-,20-,21+,23-,24-,25-,26+,28+/m1/s1.
What are the key properties of [(1S,3R,7S,8S,9R,10R,13R,14R)-9,10,13-triacetyloxy-14-hydroxy-4,8,12,15,15-pentamethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate?
[(1S,3R,7S,8S,9R,10R,13R,14R)-9,10,13-triacetyloxy-14-hydroxy-4,8,12,15,15-pentamethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate has a molecular weight of 520.62 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,9R,10R,13R,14R)-9,10,13-triacetyloxy-14-hydroxy-4,8,12,15,15-pentamethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate is sourced from PubChem (CID 15884916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).