[2-[(1R,5S,12S)-13-bromo-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate

C23H31BrO5 — CID 58635947

IUPAC[2-[(1R,5S,12S)-13-bromo-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1CCC2C3C[C@@H]4OC[C@@]5(CCC(=O)CC45Br)C3CC[C@]12C
InChIInChI=1S/C23H31BrO5/c1-13(25)28-11-19(27)18-4-3-16-15-9-20-23(24)10-14(26)5-8-22(23,12-29-20)17(15)6-7-21(16,18)2/h15-18,20H,3-12H2,1-2H3/t15?,16?,17?,18?,20-,21-,22-,23?/m0/s1
InChIKeyNDHIUYVMSHDFLK-LZCOYWCOSA-N
MW467.40 g/mol
LogP3.85
Rot. Bonds3

About [2-[(1R,5S,12S)-13-bromo-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate

[2-[(1R,5S,12S)-13-bromo-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate (PubChem CID 58635947) has the molecular formula C23H31BrO5 and a molecular weight of 467.40 g/mol. Its IUPAC name is [2-[(1R,5S,12S)-13-bromo-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(1R,5S,12S)-13-bromo-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate
PubChem CID58635947
Molecular FormulaC23H31BrO5
Molecular Weight467.40 g/mol
Exact Mass466.14
IUPAC Name[2-[(1R,5S,12S)-13-bromo-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1CCC2C3C[C@@H]4OC[C@@]5(CCC(=O)CC45Br)C3CC[C@]12C
InChIInChI=1S/C23H31BrO5/c1-13(25)28-11-19(27)18-4-3-16-15-9-20-23(24)10-14(26)5-8-22(23,12-29-20)17(15)6-7-21(16,18)2/h15-18,20H,3-12H2,1-2H3/t15?,16?,17?,18?,20-,21-,22-,23?/m0/s1
InChIKeyNDHIUYVMSHDFLK-LZCOYWCOSA-N
XLogP3.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355376
[2-[(5S,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125032362
[2-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3804973
[2-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11876475
[2-[(6R,8S,9S,10R,13S,14S,17S)-6-fluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 10982031
[2-[(6S)-6-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 45044635
[2-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90801580
[(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
[2-[(1S,2R,6S,8S,11S,12S,15S,16S)-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate
CID 10960075
[2-[6-(dibromomethylidene)-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 3746601
[2-[(3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11617759
[2-[(3R,5S,8S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125031081

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,5S,12S)-13-bromo-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(1R,5S,12S)-13-bromo-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate (CID 58635947) is [2-[(1R,5S,12S)-13-bromo-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(1R,5S,12S)-13-bromo-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(1R,5S,12S)-13-bromo-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)C1CCC2C3C[C@@H]4OC[C@@]5(CCC(=O)CC45Br)C3CC[C@]12C.
What is the InChIKey of [2-[(1R,5S,12S)-13-bromo-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate?
The InChIKey is NDHIUYVMSHDFLK-LZCOYWCOSA-N. The full InChI is InChI=1S/C23H31BrO5/c1-13(25)28-11-19(27)18-4-3-16-15-9-20-23(24)10-14(26)5-8-22(23,12-29-20)17(15)6-7-21(16,18)2/h15-18,20H,3-12H2,1-2H3/t15?,16?,17?,18?,20-,21-,22-,23?/m0/s1.
What are the key properties of [2-[(1R,5S,12S)-13-bromo-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate?
[2-[(1R,5S,12S)-13-bromo-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate has a molecular weight of 467.40 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,5S,12S)-13-bromo-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 58635947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).