[(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] butanoate

C30H42O11 — CID 11135613

IUPAC[(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] butanoate
SMILESCCCC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)CC=C(C)[C@@H]2[C@@H](OC(C)=O)[C@@]2(O)[C@H](/C=C\1C)OC(=O)[C@@H]2C
InChIInChI=1S/C30H42O11/c1-9-10-25(34)40-21-14-23(38-19(6)32)29(8)22(37-18(5)31)12-11-15(2)26(29)27(39-20(7)33)30(36)17(4)28(35)41-24(30)13-16(21)3/h11,13,17,21-24,26-27,36H,9-10,12,14H2,1-8H3/b16-13-/t17-,21+,22-,23+,24-,26+,27+,29+,30-/m0/s1
InChIKeyYABKAVBLXPBVRQ-DZXSCAIYSA-N
MW578.66 g/mol
LogP3.11
Rot. Bonds6

About [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] butanoate

[(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] butanoate (PubChem CID 11135613) has the molecular formula C30H42O11 and a molecular weight of 578.66 g/mol. Its IUPAC name is [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] butanoate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] butanoate
PubChem CID11135613
Molecular FormulaC30H42O11
Molecular Weight578.66 g/mol
Exact Mass578.27
IUPAC Name[(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] butanoate
SMILESCCCC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)CC=C(C)[C@@H]2[C@@H](OC(C)=O)[C@@]2(O)[C@H](/C=C\1C)OC(=O)[C@@H]2C
InChIInChI=1S/C30H42O11/c1-9-10-25(34)40-21-14-23(38-19(6)32)29(8)22(37-18(5)31)12-11-15(2)26(29)27(39-20(7)33)30(36)17(4)28(35)41-24(30)13-16(21)3/h11,13,17,21-24,26-27,36H,9-10,12,14H2,1-8H3/b16-13-/t17-,21+,22-,23+,24-,26+,27+,29+,30-/m0/s1
InChIKeyYABKAVBLXPBVRQ-DZXSCAIYSA-N
XLogP3.11
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 53.11
H-Bond Donors ≤ 51
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 [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] butanoate?
The IUPAC name of [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] butanoate (CID 11135613) is [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] butanoate.
What is the SMILES notation for [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] butanoate?
The canonical SMILES for [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] butanoate is CCCC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)CC=C(C)[C@@H]2[C@@H](OC(C)=O)[C@@]2(O)[C@H](/C=C\1C)OC(=O)[C@@H]2C.
What is the InChIKey of [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] butanoate?
The InChIKey is YABKAVBLXPBVRQ-DZXSCAIYSA-N. The full InChI is InChI=1S/C30H42O11/c1-9-10-25(34)40-21-14-23(38-19(6)32)29(8)22(37-18(5)31)12-11-15(2)26(29)27(39-20(7)33)30(36)17(4)28(35)41-24(30)13-16(21)3/h11,13,17,21-24,26-27,36H,9-10,12,14H2,1-8H3/b16-13-/t17-,21+,22-,23+,24-,26+,27+,29+,30-/m0/s1.
What are the key properties of [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] butanoate?
[(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] butanoate has a molecular weight of 578.66 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] butanoate is sourced from PubChem (CID 11135613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).