methyl (1R,2R,5R,8S,9S,10R,11S)-5-(bromomethyl)-11-methyl-6,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate;methyl (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate

C40H43BrO12 — CID 159769622

IUPACmethyl (1R,2R,5R,8S,9S,10R,11S)-5-(bromomethyl)-11-methyl-6,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate;methyl (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=CC(=O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC.COC(=O)[C@H]1[C@@H]2[C@@]3(C)C(=O)C=C[C@@]2(OC3=O)[C@@H]2CC[C@@]3(CBr)C[C@]21CC3=O
InChIInChI=1S/C20H21BrO6.C20H22O6/c1-17-11(22)4-6-20(27-16(17)25)10-3-5-18(9-21)8-19(10,7-12(18)23)13(14(17)20)15(24)26-2;1-10-8-18-9-19(10,24)6-4-11(18)20-7-5-12(21)17(2,16(23)26-20)14(20)13(18)15(22)25-3/h4,6,10,13-14H,3,5,7-9H2,1-2H3;5,7,11,13-14,24H,1,4,6,8-9H2,2-3H3/t10-,13-,14-,17-,18+,19-,20-;11-,13-,14-,17-,18+,19+,20-/m11/s1
InChIKeyNFYJPGFQKCTWBS-PCWKCVACSA-N
MW795.68 g/mol
LogP3.31
Rot. Bonds3

About methyl (1R,2R,5R,8S,9S,10R,11S)-5-(bromomethyl)-11-methyl-6,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate;methyl (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate

methyl (1R,2R,5R,8S,9S,10R,11S)-5-(bromomethyl)-11-methyl-6,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate;methyl (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate (PubChem CID 159769622) has the molecular formula C40H43BrO12 and a molecular weight of 795.68 g/mol. Its IUPAC name is methyl (1R,2R,5R,8S,9S,10R,11S)-5-(bromomethyl)-11-methyl-6,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate;methyl (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5R,8S,9S,10R,11S)-5-(bromomethyl)-11-methyl-6,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate;methyl (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
PubChem CID159769622
Molecular FormulaC40H43BrO12
Molecular Weight795.68 g/mol
Exact Mass794.19
IUPAC Namemethyl (1R,2R,5R,8S,9S,10R,11S)-5-(bromomethyl)-11-methyl-6,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate;methyl (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=CC(=O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC.COC(=O)[C@H]1[C@@H]2[C@@]3(C)C(=O)C=C[C@@]2(OC3=O)[C@@H]2CC[C@@]3(CBr)C[C@]21CC3=O
InChIInChI=1S/C20H21BrO6.C20H22O6/c1-17-11(22)4-6-20(27-16(17)25)10-3-5-18(9-21)8-19(10,7-12(18)23)13(14(17)20)15(24)26-2;1-10-8-18-9-19(10,24)6-4-11(18)20-7-5-12(21)17(2,16(23)26-20)14(20)13(18)15(22)25-3/h4,6,10,13-14H,3,5,7-9H2,1-2H3;5,7,11,13-14,24H,1,4,6,8-9H2,2-3H3/t10-,13-,14-,17-,18+,19-,20-;11-,13-,14-,17-,18+,19+,20-/m11/s1
InChIKeyNFYJPGFQKCTWBS-PCWKCVACSA-N
XLogP3.31
TPSA176.64 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.68
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,2R,5R,8S,9S,10R,11S)-5-(bromomethyl)-11-methyl-6,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate;methyl (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 169443631
methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate
CID 133123520
acetyloxymethyl (1R,2R,5S,8S,9S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 140749252
methyl (1R,5S,8S,9S,11S,12S)-12-(2-hex-5-ynoxy-2-oxoethoxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 101434619
(1R,2S,5R,8R,9S,10R,11R,12R)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 98064465
(1R,2S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 98183303
(5S,9S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 18528111
(1R,2R,5S,8S,9S,10S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 175723463
(1R,2R,5S,8S,9S,10R,12S)-N,5,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxamide
CID 56835188
methyl (1R,5S,8S,9S,11S,12S)-12-(2-hex-5-ynoxy-2-oxo-1-phenylethoxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 101434621
trimethyl (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate
CID 22295977
methyl (1R,5S,8S,12R)-11-methyl-6-methylidene-16-oxo-5,12-bis(trimethylsilyloxy)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 24883859

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5R,8S,9S,10R,11S)-5-(bromomethyl)-11-methyl-6,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate;methyl (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
The IUPAC name of methyl (1R,2R,5R,8S,9S,10R,11S)-5-(bromomethyl)-11-methyl-6,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate;methyl (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate (CID 159769622) is methyl (1R,2R,5R,8S,9S,10R,11S)-5-(bromomethyl)-11-methyl-6,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate;methyl (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate.
What is the SMILES notation for methyl (1R,2R,5R,8S,9S,10R,11S)-5-(bromomethyl)-11-methyl-6,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate;methyl (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
The canonical SMILES for methyl (1R,2R,5R,8S,9S,10R,11S)-5-(bromomethyl)-11-methyl-6,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate;methyl (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate is C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=CC(=O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC.COC(=O)[C@H]1[C@@H]2[C@@]3(C)C(=O)C=C[C@@]2(OC3=O)[C@@H]2CC[C@@]3(CBr)C[C@]21CC3=O.
What is the InChIKey of methyl (1R,2R,5R,8S,9S,10R,11S)-5-(bromomethyl)-11-methyl-6,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate;methyl (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
The InChIKey is NFYJPGFQKCTWBS-PCWKCVACSA-N. The full InChI is InChI=1S/C20H21BrO6.C20H22O6/c1-17-11(22)4-6-20(27-16(17)25)10-3-5-18(9-21)8-19(10,7-12(18)23)13(14(17)20)15(24)26-2;1-10-8-18-9-19(10,24)6-4-11(18)20-7-5-12(21)17(2,16(23)26-20)14(20)13(18)15(22)25-3/h4,6,10,13-14H,3,5,7-9H2,1-2H3;5,7,11,13-14,24H,1,4,6,8-9H2,2-3H3/t10-,13-,14-,17-,18+,19-,20-;11-,13-,14-,17-,18+,19+,20-/m11/s1.
What are the key properties of methyl (1R,2R,5R,8S,9S,10R,11S)-5-(bromomethyl)-11-methyl-6,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate;methyl (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
methyl (1R,2R,5R,8S,9S,10R,11S)-5-(bromomethyl)-11-methyl-6,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate;methyl (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate has a molecular weight of 795.68 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5R,8S,9S,10R,11S)-5-(bromomethyl)-11-methyl-6,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate;methyl (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate is sourced from PubChem (CID 159769622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).