[(1R,5S,6S,12S,13R,15S)-6-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate

C23H33BrO5 — CID 58868784

IUPAC[(1R,5S,6S,12S,13R,15S)-6-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]23CO[C@@H](CC4C2CC[C@@]2(C)C4CC[C@@H]2OC(C)=O)[C@@]3(Br)C1
InChIInChI=1S/C23H33BrO5/c1-13(25)28-15-6-9-22-12-27-20(23(22,24)11-15)10-16-17-4-5-19(29-14(2)26)21(17,3)8-7-18(16)22/h15-20H,4-12H2,1-3H3/t15-,16?,17?,18?,19-,20-,21-,22-,23-/m0/s1
InChIKeyNZSDFLXRBNYEQL-PYVXKIRLSA-N
MW469.42 g/mol
LogP4.40
Rot. Bonds2

About [(1R,5S,6S,12S,13R,15S)-6-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate

[(1R,5S,6S,12S,13R,15S)-6-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate (PubChem CID 58868784) has the molecular formula C23H33BrO5 and a molecular weight of 469.42 g/mol. Its IUPAC name is [(1R,5S,6S,12S,13R,15S)-6-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate.

Molecular Properties

Compound Name[(1R,5S,6S,12S,13R,15S)-6-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
PubChem CID58868784
Molecular FormulaC23H33BrO5
Molecular Weight469.42 g/mol
Exact Mass468.15
IUPAC Name[(1R,5S,6S,12S,13R,15S)-6-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]23CO[C@@H](CC4C2CC[C@@]2(C)C4CC[C@@H]2OC(C)=O)[C@@]3(Br)C1
InChIInChI=1S/C23H33BrO5/c1-13(25)28-15-6-9-22-12-27-20(23(22,24)11-15)10-16-17-4-5-19(29-14(2)26)21(17,3)8-7-18(16)22/h15-20H,4-12H2,1-3H3/t15-,16?,17?,18?,19-,20-,21-,22-,23-/m0/s1
InChIKeyNZSDFLXRBNYEQL-PYVXKIRLSA-N
XLogP4.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,5S,6S,12S,13R,15S)-6-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate with MolForge

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Related Compounds

[(1R,2S,5S,6S,9S,10S,12R,13R,15S)-6-[(1R)-1-acetyloxyethyl]-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
CID 12020359
(13'-bromo-5'-methylspiro[1,3-dioxolane-2,6'-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane]-15'-yl) acetate
CID 56694174
[(1R,2S,5R,6R,9S,10S,12S,13R,15S)-13-bromo-5-methyl-6-[(2R)-6-methyl-5-oxoheptan-2-yl]-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
CID 23231782
(5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate
CID 627019
methyl (5R)-5-[(1R,2S,5R,6R,9S,10S,12R,13R,15S)-15-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]hexanoate
CID 169103262
[(3S,5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-bromo-6-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67872837
[(1R,2R,5R,7R,9S,11S,12S,15R,16S)-15-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125035500
[(5S,6R,8R,9S,10R,13S,14S)-17-acetyloxy-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134882960
[(3S,5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-bromo-6-hydroxy-6,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70585461
[(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate
CID 57373478
[(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 2825569
[(3R,5R,6S,8S,9R,10R,13S,14R,17R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897150

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6S,12S,13R,15S)-6-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate?
The IUPAC name of [(1R,5S,6S,12S,13R,15S)-6-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate (CID 58868784) is [(1R,5S,6S,12S,13R,15S)-6-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate.
What is the SMILES notation for [(1R,5S,6S,12S,13R,15S)-6-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate?
The canonical SMILES for [(1R,5S,6S,12S,13R,15S)-6-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate is CC(=O)O[C@H]1CC[C@]23CO[C@@H](CC4C2CC[C@@]2(C)C4CC[C@@H]2OC(C)=O)[C@@]3(Br)C1.
What is the InChIKey of [(1R,5S,6S,12S,13R,15S)-6-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate?
The InChIKey is NZSDFLXRBNYEQL-PYVXKIRLSA-N. The full InChI is InChI=1S/C23H33BrO5/c1-13(25)28-15-6-9-22-12-27-20(23(22,24)11-15)10-16-17-4-5-19(29-14(2)26)21(17,3)8-7-18(16)22/h15-20H,4-12H2,1-3H3/t15-,16?,17?,18?,19-,20-,21-,22-,23-/m0/s1.
What are the key properties of [(1R,5S,6S,12S,13R,15S)-6-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate?
[(1R,5S,6S,12S,13R,15S)-6-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate has a molecular weight of 469.42 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6S,12S,13R,15S)-6-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate is sourced from PubChem (CID 58868784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).