2-bromo-1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;4-isocyano-2H-pyrrole;methanol

C76H116BrN5O7 — CID 167575649

IUPAC2-bromo-1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;4-isocyano-2H-pyrrole;methanol
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](C)(O)CCC[C@@H]4[C@H]3CC[C@]12C.CO.C[C@]1(O)CCC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C1.C[C@]1(O)CCC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1.[C-]#[N+]C1=CCN=C1
InChIInChI=1S/C26H37N3O2.C22H35BrO2.C22H36O2.C5H4N2.CH4O/c1-25(31)10-3-4-19-18(12-25)5-6-21-20(19)9-11-26(2)22(21)7-8-23(26)24(30)16-29-15-17(13-27)14-28-29;1-21(25)10-3-4-15-14(12-21)5-6-17-16(15)9-11-22(2)18(17)7-8-19(22)20(24)13-23;1-14(23)19-8-9-20-18-7-6-15-13-21(2,24)11-4-5-16(15)17(18)10-12-22(19,20)3;1-6-5-2-3-7-4-5;1-2/h14-15,18-23,31H,3-12,16H2,1-2H3;14-19,25H,3-13H2,1-2H3;15-20,24H,4-13H2,1-3H3;2,4H,3H2;2H,1H3/t18-,19+,20-,21-,22+,23-,25+,26+;14-,15+,16-,17-,18+,19-,21+,22+;15-,16+,17-,18-,19-,20+,21+,22-;;/m111../s1
InChIKeyGMMJVPBFQXGMGY-JGHNDVHRSA-N
MW1291.70 g/mol
LogP15.56
Rot. Bonds6

About 2-bromo-1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;4-isocyano-2H-pyrrole;methanol

2-bromo-1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;4-isocyano-2H-pyrrole;methanol (PubChem CID 167575649) has the molecular formula C76H116BrN5O7 and a molecular weight of 1291.70 g/mol. Its IUPAC name is 2-bromo-1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;4-isocyano-2H-pyrrole;methanol.

Molecular Properties

Compound Name2-bromo-1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;4-isocyano-2H-pyrrole;methanol
PubChem CID167575649
Molecular FormulaC76H116BrN5O7
Molecular Weight1291.70 g/mol
Exact Mass1289.81
IUPAC Name2-bromo-1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;4-isocyano-2H-pyrrole;methanol
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](C)(O)CCC[C@@H]4[C@H]3CC[C@]12C.CO.C[C@]1(O)CCC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C1.C[C@]1(O)CCC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1.[C-]#[N+]C1=CCN=C1
InChIInChI=1S/C26H37N3O2.C22H35BrO2.C22H36O2.C5H4N2.CH4O/c1-25(31)10-3-4-19-18(12-25)5-6-21-20(19)9-11-26(2)22(21)7-8-23(26)24(30)16-29-15-17(13-27)14-28-29;1-21(25)10-3-4-15-14(12-21)5-6-17-16(15)9-11-22(2)18(17)7-8-19(22)20(24)13-23;1-14(23)19-8-9-20-18-7-6-15-13-21(2,24)11-4-5-16(15)17(18)10-12-22(19,20)3;1-6-5-2-3-7-4-5;1-2/h14-15,18-23,31H,3-12,16H2,1-2H3;14-19,25H,3-13H2,1-2H3;15-20,24H,4-13H2,1-3H3;2,4H,3H2;2H,1H3/t18-,19+,20-,21-,22+,23-,25+,26+;14-,15+,16-,17-,18+,19-,21+,22+;15-,16+,17-,18-,19-,20+,21+,22-;;/m111../s1
InChIKeyGMMJVPBFQXGMGY-JGHNDVHRSA-N
XLogP15.56
TPSA190.46 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.70
LogP ≤ 515.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;4-isocyano-2H-pyrrole;methanol with MolForge

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Related Compounds

1-[2-[(3R,5R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 147742920
1-[2-[(3R,8R,9R,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 162747356
1-[2-[(3R,8R,9R,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 167004299
1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-bromoethanone;1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]ethanone;1-[2-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile
CID 167701238
1-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methylidenephosphane
CID 167455083
2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;4-isocyano-1H-pyrazole;methane
CID 159232422
ethyliodanuidylethane;1-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methylidenephosphane
CID 167455084
2-bromo-1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;methanol;1H-pyrazole-4-carbonitrile
CID 167633072
1-[3-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxopropyl]pyrazole-4-carbonitrile
CID 156859431
carbonic acid;1-[2-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;ethane
CID 156845765
1-[2-[(3R,5R,8S,9R,10S,11R,13S,14S,17S)-3-hydroxy-11-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 162697827
2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile;5-isocyano-1H-pyrazole
CID 158602601

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;4-isocyano-2H-pyrrole;methanol?
The IUPAC name of 2-bromo-1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;4-isocyano-2H-pyrrole;methanol (CID 167575649) is 2-bromo-1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;4-isocyano-2H-pyrrole;methanol.
What is the SMILES notation for 2-bromo-1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;4-isocyano-2H-pyrrole;methanol?
The canonical SMILES for 2-bromo-1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;4-isocyano-2H-pyrrole;methanol is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](C)(O)CCC[C@@H]4[C@H]3CC[C@]12C.CO.C[C@]1(O)CCC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C1.C[C@]1(O)CCC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1.[C-]#[N+]C1=CCN=C1.
What is the InChIKey of 2-bromo-1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;4-isocyano-2H-pyrrole;methanol?
The InChIKey is GMMJVPBFQXGMGY-JGHNDVHRSA-N. The full InChI is InChI=1S/C26H37N3O2.C22H35BrO2.C22H36O2.C5H4N2.CH4O/c1-25(31)10-3-4-19-18(12-25)5-6-21-20(19)9-11-26(2)22(21)7-8-23(26)24(30)16-29-15-17(13-27)14-28-29;1-21(25)10-3-4-15-14(12-21)5-6-17-16(15)9-11-22(2)18(17)7-8-19(22)20(24)13-23;1-14(23)19-8-9-20-18-7-6-15-13-21(2,24)11-4-5-16(15)17(18)10-12-22(19,20)3;1-6-5-2-3-7-4-5;1-2/h14-15,18-23,31H,3-12,16H2,1-2H3;14-19,25H,3-13H2,1-2H3;15-20,24H,4-13H2,1-3H3;2,4H,3H2;2H,1H3/t18-,19+,20-,21-,22+,23-,25+,26+;14-,15+,16-,17-,18+,19-,21+,22+;15-,16+,17-,18-,19-,20+,21+,22-;;/m111../s1.
What are the key properties of 2-bromo-1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;4-isocyano-2H-pyrrole;methanol?
2-bromo-1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;4-isocyano-2H-pyrrole;methanol has a molecular weight of 1291.70 g/mol, XLogP of 15.56, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1R,2S,6S,8R,11R,12S,15S,16S)-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;4-isocyano-2H-pyrrole;methanol is sourced from PubChem (CID 167575649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).