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

C29H42O9 — CID 162800639

IUPAC[(1S,2R,3S,4R,7S,8Z,12R,13S,16R,17R)-2,12-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] pentanoate
SMILESCCCCC(=O)O[C@@H]1C=C[C@@]2(C)[C@H]([C@H]1C)[C@@H](OC(C)=O)[C@@]1(O)[C@H](/C=C(/C)CC[C@H]2OC(C)=O)OC(=O)[C@@H]1C
InChIInChI=1S/C29H42O9/c1-8-9-10-24(32)37-21-13-14-28(7)22(35-19(5)30)12-11-16(2)15-23-29(34,18(4)27(33)38-23)26(36-20(6)31)25(28)17(21)3/h13-15,17-18,21-23,25-26,34H,8-12H2,1-7H3/b16-15-/t17-,18-,21+,22+,23-,25+,26+,28+,29-/m0/s1
InChIKeyMQAGJESGSBFSRU-KNLBLNPRSA-N
MW534.65 g/mol
LogP3.81
Rot. Bonds6

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

[(1S,2R,3S,4R,7S,8Z,12R,13S,16R,17R)-2,12-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] pentanoate (PubChem CID 162800639) has the molecular formula C29H42O9 and a molecular weight of 534.65 g/mol. Its IUPAC name is [(1S,2R,3S,4R,7S,8Z,12R,13S,16R,17R)-2,12-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] pentanoate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,7S,8Z,12R,13S,16R,17R)-2,12-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] pentanoate
PubChem CID162800639
Molecular FormulaC29H42O9
Molecular Weight534.65 g/mol
Exact Mass534.28
IUPAC Name[(1S,2R,3S,4R,7S,8Z,12R,13S,16R,17R)-2,12-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] pentanoate
SMILESCCCCC(=O)O[C@@H]1C=C[C@@]2(C)[C@H]([C@H]1C)[C@@H](OC(C)=O)[C@@]1(O)[C@H](/C=C(/C)CC[C@H]2OC(C)=O)OC(=O)[C@@H]1C
InChIInChI=1S/C29H42O9/c1-8-9-10-24(32)37-21-13-14-28(7)22(35-19(5)30)12-11-16(2)15-23-29(34,18(4)27(33)38-23)26(36-20(6)31)25(28)17(21)3/h13-15,17-18,21-23,25-26,34H,8-12H2,1-7H3/b16-15-/t17-,18-,21+,22+,23-,25+,26+,28+,29-/m0/s1
InChIKeyMQAGJESGSBFSRU-KNLBLNPRSA-N
XLogP3.81
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 53.81
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,2R,3S,4R,7S,8Z,12R,13S,16R,17R)-2,12-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,7S,8Z,12R,13S,16R,17R)-2,12-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] pentanoate?
The IUPAC name of [(1S,2R,3S,4R,7S,8Z,12R,13S,16R,17R)-2,12-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] pentanoate (CID 162800639) is [(1S,2R,3S,4R,7S,8Z,12R,13S,16R,17R)-2,12-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] pentanoate.
What is the SMILES notation for [(1S,2R,3S,4R,7S,8Z,12R,13S,16R,17R)-2,12-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] pentanoate?
The canonical SMILES for [(1S,2R,3S,4R,7S,8Z,12R,13S,16R,17R)-2,12-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] pentanoate is CCCCC(=O)O[C@@H]1C=C[C@@]2(C)[C@H]([C@H]1C)[C@@H](OC(C)=O)[C@@]1(O)[C@H](/C=C(/C)CC[C@H]2OC(C)=O)OC(=O)[C@@H]1C.
What is the InChIKey of [(1S,2R,3S,4R,7S,8Z,12R,13S,16R,17R)-2,12-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] pentanoate?
The InChIKey is MQAGJESGSBFSRU-KNLBLNPRSA-N. The full InChI is InChI=1S/C29H42O9/c1-8-9-10-24(32)37-21-13-14-28(7)22(35-19(5)30)12-11-16(2)15-23-29(34,18(4)27(33)38-23)26(36-20(6)31)25(28)17(21)3/h13-15,17-18,21-23,25-26,34H,8-12H2,1-7H3/b16-15-/t17-,18-,21+,22+,23-,25+,26+,28+,29-/m0/s1.
What are the key properties of [(1S,2R,3S,4R,7S,8Z,12R,13S,16R,17R)-2,12-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] pentanoate?
[(1S,2R,3S,4R,7S,8Z,12R,13S,16R,17R)-2,12-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] pentanoate has a molecular weight of 534.65 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,7S,8Z,12R,13S,16R,17R)-2,12-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] pentanoate is sourced from PubChem (CID 162800639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).