[(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,9,13-triacetyloxy-5,10,11-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate

C28H40O11 — CID 163037168

IUPAC[(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,9,13-triacetyloxy-5,10,11-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate
SMILESC=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](O)[C@@]3(O)C(C)=C(OC(C)=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C28H40O11/c1-12-19(33)11-21(37-15(4)30)27(9)22(12)23(38-16(5)31)18-10-20(36-14(3)29)13(2)28(35,26(18,7)8)24(34)25(27)39-17(6)32/h18-19,21-25,33-35H,1,10-11H2,2-9H3/t18-,19-,21-,22-,23+,24-,25-,27+,28-/m0/s1
InChIKeyLOEQAIIXDSNYRZ-KSWUFBNFSA-N
MW552.62 g/mol
LogP1.71
Rot. Bonds4

About [(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,9,13-triacetyloxy-5,10,11-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate

[(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,9,13-triacetyloxy-5,10,11-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate (PubChem CID 163037168) has the molecular formula C28H40O11 and a molecular weight of 552.62 g/mol. Its IUPAC name is [(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,9,13-triacetyloxy-5,10,11-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,9,13-triacetyloxy-5,10,11-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate
PubChem CID163037168
Molecular FormulaC28H40O11
Molecular Weight552.62 g/mol
Exact Mass552.26
IUPAC Name[(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,9,13-triacetyloxy-5,10,11-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate
SMILESC=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](O)[C@@]3(O)C(C)=C(OC(C)=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C28H40O11/c1-12-19(33)11-21(37-15(4)30)27(9)22(12)23(38-16(5)31)18-10-20(36-14(3)29)13(2)28(35,26(18,7)8)24(34)25(27)39-17(6)32/h18-19,21-25,33-35H,1,10-11H2,2-9H3/t18-,19-,21-,22-,23+,24-,25-,27+,28-/m0/s1
InChIKeyLOEQAIIXDSNYRZ-KSWUFBNFSA-N
XLogP1.71
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,9,13-triacetyloxy-5,10,11-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate with MolForge

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Related Compounds

[(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,7,9,10,13-pentaacetyloxy-11-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-12-enyl] (3S)-3-(dimethylamino)-3-phenylpropanoate
CID 162929972
[(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4-diacetyloxy-2,8,11-trihydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-6-yl] acetate
CID 14866182
[(1R,2R,3R,5S,8R,9R,10S,11S)-2,9,10,13-tetraacetyloxy-11-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-12-enyl] (Z)-3-phenylprop-2-enoate
CID 163054352
[(1R,2S,3R,4S,5S,7S,9R,10R,11R,14S)-3,5,10-triacetyloxy-2-hydroxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-7-yl] (E)-3-phenylprop-2-enoate
CID 163188680
[(2S,4R,5R,5aR,6R,8R,9aR,10S,10aS)-2,5,10-triacetyloxy-4,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-6-yl] acetate
CID 162982511
[(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
[(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
CID 100991413
[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,6,11-triacetyloxy-4-benzoyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate
CID 163030499
(2,7,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) (E)-3-phenylprop-2-enoate
CID 14466615
(2,5,7,9-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 78201088
[2,6,10-triacetyloxy-4,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate
CID 78384645
(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,9,13-triacetyloxy-5,10,11-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate?
The IUPAC name of [(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,9,13-triacetyloxy-5,10,11-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate (CID 163037168) is [(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,9,13-triacetyloxy-5,10,11-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate.
What is the SMILES notation for [(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,9,13-triacetyloxy-5,10,11-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate?
The canonical SMILES for [(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,9,13-triacetyloxy-5,10,11-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate is C=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](O)[C@@]3(O)C(C)=C(OC(C)=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C.
What is the InChIKey of [(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,9,13-triacetyloxy-5,10,11-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate?
The InChIKey is LOEQAIIXDSNYRZ-KSWUFBNFSA-N. The full InChI is InChI=1S/C28H40O11/c1-12-19(33)11-21(37-15(4)30)27(9)22(12)23(38-16(5)31)18-10-20(36-14(3)29)13(2)28(35,26(18,7)8)24(34)25(27)39-17(6)32/h18-19,21-25,33-35H,1,10-11H2,2-9H3/t18-,19-,21-,22-,23+,24-,25-,27+,28-/m0/s1.
What are the key properties of [(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,9,13-triacetyloxy-5,10,11-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate?
[(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,9,13-triacetyloxy-5,10,11-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate has a molecular weight of 552.62 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,9,13-triacetyloxy-5,10,11-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate is sourced from PubChem (CID 163037168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).