[(3S,4R,6S,10R,11R,12S,14S)-3,12,14-triacetyloxy-10-hydroxy-7,11,16,16-tetramethyl-9-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate

C28H38O10 — CID 162818997

IUPAC[(3S,4R,6S,10R,11R,12S,14S)-3,12,14-triacetyloxy-10-hydroxy-7,11,16,16-tetramethyl-9-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate
SMILESCC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)CC1=C[C@H](OC(C)=O)[C@@H]1C[C@H](OC(C)=O)C(C)=C(C(=O)[C@@H]2O)C1(C)C
InChIInChI=1S/C28H38O10/c1-13-20(35-14(2)29)10-19-22(37-16(4)31)9-18-12-28(8,26(34)25(33)24(13)27(19,6)7)23(38-17(5)32)11-21(18)36-15(3)30/h9,19-23,26,34H,10-12H2,1-8H3/t19-,20-,21-,22-,23-,26-,28-/m0/s1
InChIKeyOABRJXXTRSPEKZ-SRTVDHLKSA-N
MW534.60 g/mol
LogP2.75
Rot. Bonds4

About [(3S,4R,6S,10R,11R,12S,14S)-3,12,14-triacetyloxy-10-hydroxy-7,11,16,16-tetramethyl-9-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate

[(3S,4R,6S,10R,11R,12S,14S)-3,12,14-triacetyloxy-10-hydroxy-7,11,16,16-tetramethyl-9-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate (PubChem CID 162818997) has the molecular formula C28H38O10 and a molecular weight of 534.60 g/mol. Its IUPAC name is [(3S,4R,6S,10R,11R,12S,14S)-3,12,14-triacetyloxy-10-hydroxy-7,11,16,16-tetramethyl-9-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate.

Molecular Properties

Compound Name[(3S,4R,6S,10R,11R,12S,14S)-3,12,14-triacetyloxy-10-hydroxy-7,11,16,16-tetramethyl-9-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate
PubChem CID162818997
Molecular FormulaC28H38O10
Molecular Weight534.60 g/mol
Exact Mass534.25
IUPAC Name[(3S,4R,6S,10R,11R,12S,14S)-3,12,14-triacetyloxy-10-hydroxy-7,11,16,16-tetramethyl-9-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate
SMILESCC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)CC1=C[C@H](OC(C)=O)[C@@H]1C[C@H](OC(C)=O)C(C)=C(C(=O)[C@@H]2O)C1(C)C
InChIInChI=1S/C28H38O10/c1-13-20(35-14(2)29)10-19-22(37-16(4)31)9-18-12-28(8,26(34)25(33)24(13)27(19,6)7)23(38-17(5)32)11-21(18)36-15(3)30/h9,19-23,26,34H,10-12H2,1-8H3/t19-,20-,21-,22-,23-,26-,28-/m0/s1
InChIKeyOABRJXXTRSPEKZ-SRTVDHLKSA-N
XLogP2.75
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3S,4R,6S,10R,11R,12S,14S)-3,12,14-triacetyloxy-10-hydroxy-7,11,16,16-tetramethyl-9-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate with MolForge

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Related Compounds

[(1R,2S,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (3R)-3-(dimethylamino)-3-phenylpropanoate
CID 163047329
[(1E,3R,4R,6S,11S)-3-acetyloxy-7,11,16,16-tetramethyl-9,10,14-trioxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate
CID 15971008
[(1R,2S,3E,5S,7S,8S,10R,13S)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate
CID 5321744
[(1S,2R,5R,7S,8S,10R,13R)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] 3-phenylprop-2-enoate
CID 163026887
[(1Z,3S,4R,6S,9R,11S)-3-acetyloxy-9-hydroxy-7,11,16,16-tetramethyl-10-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate
CID 102177172
(2,13-diacetyloxy-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl) 3-phenylprop-2-enoate
CID 78385553
[(1R,2S,3E,5S,7S,8S,10R,13S)-2,13-diacetyloxy-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
CID 162925602
[(1R,2S,3E,5S,7S,8S,10R,13S)-2,13-diacetyloxy-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
CID 5281829
[(1R,2S,3E,5S,7S,8S,10R,13S)-7,10,13-triacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate
CID 10770201
[(1R,2S,3E,5S,7R,8Z,10R,13S)-2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate
CID 177475263
[(1R,2S,3E,5S,7S,10R,13S)-2,7,9,10-tetraacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate
CID 154804583
[(1R,2S,3E,5S,7S,8S,10R,13S)-13-acetyloxy-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate
CID 101450319

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S,10R,11R,12S,14S)-3,12,14-triacetyloxy-10-hydroxy-7,11,16,16-tetramethyl-9-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate?
The IUPAC name of [(3S,4R,6S,10R,11R,12S,14S)-3,12,14-triacetyloxy-10-hydroxy-7,11,16,16-tetramethyl-9-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate (CID 162818997) is [(3S,4R,6S,10R,11R,12S,14S)-3,12,14-triacetyloxy-10-hydroxy-7,11,16,16-tetramethyl-9-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate.
What is the SMILES notation for [(3S,4R,6S,10R,11R,12S,14S)-3,12,14-triacetyloxy-10-hydroxy-7,11,16,16-tetramethyl-9-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate?
The canonical SMILES for [(3S,4R,6S,10R,11R,12S,14S)-3,12,14-triacetyloxy-10-hydroxy-7,11,16,16-tetramethyl-9-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate is CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)CC1=C[C@H](OC(C)=O)[C@@H]1C[C@H](OC(C)=O)C(C)=C(C(=O)[C@@H]2O)C1(C)C.
What is the InChIKey of [(3S,4R,6S,10R,11R,12S,14S)-3,12,14-triacetyloxy-10-hydroxy-7,11,16,16-tetramethyl-9-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate?
The InChIKey is OABRJXXTRSPEKZ-SRTVDHLKSA-N. The full InChI is InChI=1S/C28H38O10/c1-13-20(35-14(2)29)10-19-22(37-16(4)31)9-18-12-28(8,26(34)25(33)24(13)27(19,6)7)23(38-17(5)32)11-21(18)36-15(3)30/h9,19-23,26,34H,10-12H2,1-8H3/t19-,20-,21-,22-,23-,26-,28-/m0/s1.
What are the key properties of [(3S,4R,6S,10R,11R,12S,14S)-3,12,14-triacetyloxy-10-hydroxy-7,11,16,16-tetramethyl-9-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate?
[(3S,4R,6S,10R,11R,12S,14S)-3,12,14-triacetyloxy-10-hydroxy-7,11,16,16-tetramethyl-9-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate has a molecular weight of 534.60 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S,10R,11R,12S,14S)-3,12,14-triacetyloxy-10-hydroxy-7,11,16,16-tetramethyl-9-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate is sourced from PubChem (CID 162818997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).