[(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

C29H45BrO4 — CID 23231782

IUPAC[(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
SMILESCC(=O)O[C@H]1CC[C@]23CO[C@@H](C[C@H]4[C@@H]5CC[C@H]([C@H](C)CCC(=O)C(C)C)[C@@]5(C)CC[C@@H]42)[C@@]3(Br)C1
InChIInChI=1S/C29H45BrO4/c1-17(2)25(32)9-6-18(3)22-7-8-23-21-14-26-29(30)15-20(34-19(4)31)10-13-28(29,16-33-26)24(21)11-12-27(22,23)5/h17-18,20-24,26H,6-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-,28+,29+/m1/s1
InChIKeyYVGOIQGMXUWRSD-HRYBGZIESA-N
MW537.58 g/mol
LogP6.72
Rot. Bonds6

About [(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

[(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 (PubChem CID 23231782) has the molecular formula C29H45BrO4 and a molecular weight of 537.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID23231782
Molecular FormulaC29H45BrO4
Molecular Weight537.58 g/mol
Exact Mass536.25
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC[C@]23CO[C@@H](C[C@H]4[C@@H]5CC[C@H]([C@H](C)CCC(=O)C(C)C)[C@@]5(C)CC[C@@H]42)[C@@]3(Br)C1
InChIInChI=1S/C29H45BrO4/c1-17(2)25(32)9-6-18(3)22-7-8-23-21-14-26-29(30)15-20(34-19(4)31)10-13-28(29,16-33-26)24(21)11-12-27(22,23)5/h17-18,20-24,26H,6-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-,28+,29+/m1/s1
InChIKeyYVGOIQGMXUWRSD-HRYBGZIESA-N
XLogP6.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

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
[(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
[(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
(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
[(3R,5R,6S,8R,9R,10R,13S,14R,17R)-5-bromo-6-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031686
[(5R,10R,13R)-5-bromo-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 171036735
5-methyl-6-(6-methyl-5-methylideneheptan-2-yl)-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-13,15-diol
CID 74075973
(4R)-4-[(3S,5R,8R,10S,13R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454665
[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10160744
[(2R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54387349
[(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10939191
[(1R,2R,5R,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125032120

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC[C@]23CO[C@@H](C[C@H]4[C@@H]5CC[C@H]([C@H](C)CCC(=O)C(C)C)[C@@]5(C)CC[C@@H]42)[C@@]3(Br)C1.
What is the InChIKey of [(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?
The InChIKey is YVGOIQGMXUWRSD-HRYBGZIESA-N. The full InChI is InChI=1S/C29H45BrO4/c1-17(2)25(32)9-6-18(3)22-7-8-23-21-14-26-29(30)15-20(34-19(4)31)10-13-28(29,16-33-26)24(21)11-12-27(22,23)5/h17-18,20-24,26H,6-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-,28+,29+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 537.58 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 23231782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).