[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,17R)-2,14-diacetyloxy-9,17-bis(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-12-yl] 2-acetyloxyacetate

C28H36Cl2O12 — CID 132503810

IUPAC[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,17R)-2,14-diacetyloxy-9,17-bis(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-12-yl] 2-acetyloxyacetate
SMILESCC(=O)OCC(=O)O[C@H]1/C=C\C(CCl)=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@](O)(CCl)CC[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C28H36Cl2O12/c1-14-25(35)42-21-10-18(11-29)6-7-19(41-22(34)12-38-15(2)31)26(5)20(39-16(3)32)8-9-27(36,13-30)23(26)24(28(14,21)37)40-17(4)33/h6-7,10,14,19-21,23-24,36-37H,8-9,11-13H2,1-5H3/b7-6-,18-10+/t14-,19-,20-,21-,23+,24-,26-,27-,28-/m0/s1
InChIKeyUDUNVGHBISKMON-IBMIZSQVSA-N
MW635.49 g/mol
LogP1.74
Rot. Bonds7

About [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,17R)-2,14-diacetyloxy-9,17-bis(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-12-yl] 2-acetyloxyacetate

[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,17R)-2,14-diacetyloxy-9,17-bis(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-12-yl] 2-acetyloxyacetate (PubChem CID 132503810) has the molecular formula C28H36Cl2O12 and a molecular weight of 635.49 g/mol. Its IUPAC name is [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,17R)-2,14-diacetyloxy-9,17-bis(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-12-yl] 2-acetyloxyacetate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,17R)-2,14-diacetyloxy-9,17-bis(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-12-yl] 2-acetyloxyacetate
PubChem CID132503810
Molecular FormulaC28H36Cl2O12
Molecular Weight635.49 g/mol
Exact Mass634.16
IUPAC Name[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,17R)-2,14-diacetyloxy-9,17-bis(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-12-yl] 2-acetyloxyacetate
SMILESCC(=O)OCC(=O)O[C@H]1/C=C\C(CCl)=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@](O)(CCl)CC[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C28H36Cl2O12/c1-14-25(35)42-21-10-18(11-29)6-7-19(41-22(34)12-38-15(2)31)26(5)20(39-16(3)32)8-9-27(36,13-30)23(26)24(28(14,21)37)40-17(4)33/h6-7,10,14,19-21,23-24,36-37H,8-9,11-13H2,1-5H3/b7-6-,18-10+/t14-,19-,20-,21-,23+,24-,26-,27-,28-/m0/s1
InChIKeyUDUNVGHBISKMON-IBMIZSQVSA-N
XLogP1.74
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.49
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,17R)-2,14-diacetyloxy-9,17-bis(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-12-yl] 2-acetyloxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,17R)-2,14-diacetyloxy-9,17-bis(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-12-yl] 2-acetyloxyacetate?
The IUPAC name of [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,17R)-2,14-diacetyloxy-9,17-bis(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-12-yl] 2-acetyloxyacetate (CID 132503810) is [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,17R)-2,14-diacetyloxy-9,17-bis(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-12-yl] 2-acetyloxyacetate.
What is the SMILES notation for [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,17R)-2,14-diacetyloxy-9,17-bis(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-12-yl] 2-acetyloxyacetate?
The canonical SMILES for [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,17R)-2,14-diacetyloxy-9,17-bis(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-12-yl] 2-acetyloxyacetate is CC(=O)OCC(=O)O[C@H]1/C=C\C(CCl)=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@](O)(CCl)CC[C@H](OC(C)=O)[C@]12C.
What is the InChIKey of [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,17R)-2,14-diacetyloxy-9,17-bis(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-12-yl] 2-acetyloxyacetate?
The InChIKey is UDUNVGHBISKMON-IBMIZSQVSA-N. The full InChI is InChI=1S/C28H36Cl2O12/c1-14-25(35)42-21-10-18(11-29)6-7-19(41-22(34)12-38-15(2)31)26(5)20(39-16(3)32)8-9-27(36,13-30)23(26)24(28(14,21)37)40-17(4)33/h6-7,10,14,19-21,23-24,36-37H,8-9,11-13H2,1-5H3/b7-6-,18-10+/t14-,19-,20-,21-,23+,24-,26-,27-,28-/m0/s1.
What are the key properties of [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,17R)-2,14-diacetyloxy-9,17-bis(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-12-yl] 2-acetyloxyacetate?
[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,17R)-2,14-diacetyloxy-9,17-bis(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-12-yl] 2-acetyloxyacetate has a molecular weight of 635.49 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,17R)-2,14-diacetyloxy-9,17-bis(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-12-yl] 2-acetyloxyacetate is sourced from PubChem (CID 132503810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).