(3R,5R,8R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;[2-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate;(3R,5R,8R,10S,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;(3R,5R,8R,10S,13S,14S,17S)-17-(3-methoxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C145H214BrF12N3O16S — CID 159529206

About (3R,5R,8R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;[2-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate;(3R,5R,8R,10S,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;(3R,5R,8R,10S,13S,14S,17S)-17-(3-methoxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,5R,8R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;[2-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate;(3R,5R,8R,10S,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;(3R,5R,8R,10S,13S,14S,17S)-17-(3-methoxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 159529206) has the molecular formula C145H214BrF12N3O16S and a molecular weight of 2595.26 g/mol. Its IUPAC name is (3R,5R,8R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;[2-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate;(3R,5R,8R,10S,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;(3R,5R,8R,10S,13S,14S,17S)-17-(3-methoxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,5R,8R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;[2-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate;(3R,5R,8R,10S,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;(3R,5R,8R,10S,13S,14S,17S)-17-(3-methoxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 159529206
• Molecular Formula: C145H214BrF12N3O16S
• Molecular Weight: 2595.26 g/mol
• Exact Mass: 2592.47
• IUPAC Name: (3R,5R,8R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;[2-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate;(3R,5R,8R,10S,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;(3R,5R,8R,10S,13S,14S,17S)-17-(3-methoxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C.C=C(CBr)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@@H]4C3CC[C@]12C.C=C(CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@@H]4C3CC[C@]12C.C=C(COC)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@@H]4C3CC[C@]12C.C[C@]12CCC3[C@H]4CC[C@](O)(C#CCCO)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)Cn1cccc1.C[C@]12CCC3[C@H]4CC[C@](O)(C#CCCO)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)Cn1cccn1.C[C@]12CCC3[C@H]4CC[C@](O)(C(F)(F)F)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)COS(C)(=O)=O
• InChI: InChI=1S/C28H39NO3.C27H38N2O3.C23H35F3O2.C22H32BrF3O.C22H33F3O5S.C22H33F3O2.CH4/c1-27-13-10-22-21-11-14-28(32,12-2-5-17-30)18-20(21)6-7-23(22)24(27)8-9-25(27)26(31)19-29-15-3-4-16-29;1-26-12-9-21-20-10-13-27(32,11-2-3-16-30)17-19(20)5-6-22(21)23(26)7-8-24(26)25(31)18-29-15-4-14-28-29;1-14(13-28-3)19-6-7-20-18-5-4-15-12-22(27,23(24,25)26)11-9-16(15)17(18)8-10-21(19,20)2;1-13(12-23)18-5-6-19-17-4-3-14-11-21(27,22(24,25)26)10-8-15(14)16(17)7-9-20(18,19)2;1-20-9-7-15-14-8-10-21(27,22(23,24)25)11-13(14)3-4-16(15)17(20)5-6-18(20)19(26)12-30-31(2,28)29;1-13(12-26)18-5-6-19-17-4-3-14-11-21(27,22(23,24)25)10-8-15(14)16(17)7-9-20(18,19)2;/h3-4,15-16,20-25,30,32H,5-11,13-14,17-19H2,1H3;4,14-15,19-24,30,32H,3,5-10,12-13,16-18H2,1H3;15-20,27H,1,4-13H2,2-3H3;14-19,27H,1,3-12H2,2H3;13-18,27H,3-12H2,1-2H3;14-19,26-27H,1,3-12H2,2H3;1H4/t20-,21+,22?,23-,24+,25-,27+,28-;19-,20+,21?,22-,23+,24-,26+,27-;15-,16+,17?,18-,19-,20+,21-,22-;14-,15+,16?,17-,18-,19+,20-,21-;13-,14+,15?,16-,17+,18-,20+,21-;14-,15+,16?,17-,18-,19+,20-,21-;/m111111./s1
• InChIKey: MCTSONHJHNRWQC-HHQPYRKGSA-N
• XLogP: 30.36
• TPSA: 308.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2595.26
LogP ≤ 5	30.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;[2-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate;(3R,5R,8R,10S,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;(3R,5R,8R,10S,13S,14S,17S)-17-(3-methoxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3R,5R,8R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;[2-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate;(3R,5R,8R,10S,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;(3R,5R,8R,10S,13S,14S,17S)-17-(3-methoxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 159529206) is (3R,5R,8R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;[2-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate;(3R,5R,8R,10S,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;(3R,5R,8R,10S,13S,14S,17S)-17-(3-methoxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3R,5R,8R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;[2-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate;(3R,5R,8R,10S,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;(3R,5R,8R,10S,13S,14S,17S)-17-(3-methoxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3R,5R,8R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;[2-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate;(3R,5R,8R,10S,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;(3R,5R,8R,10S,13S,14S,17S)-17-(3-methoxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C.C=C(CBr)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@@H]4C3CC[C@]12C.C=C(CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@@H]4C3CC[C@]12C.C=C(COC)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@@H]4C3CC[C@]12C.C[C@]12CCC3[C@H]4CC[C@](O)(C#CCCO)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)Cn1cccc1.C[C@]12CCC3[C@H]4CC[C@](O)(C#CCCO)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)Cn1cccn1.C[C@]12CCC3[C@H]4CC[C@](O)(C(F)(F)F)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)COS(C)(=O)=O.

What is the InChIKey of (3R,5R,8R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;[2-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate;(3R,5R,8R,10S,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;(3R,5R,8R,10S,13S,14S,17S)-17-(3-methoxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is MCTSONHJHNRWQC-HHQPYRKGSA-N. The full InChI is InChI=1S/C28H39NO3.C27H38N2O3.C23H35F3O2.C22H32BrF3O.C22H33F3O5S.C22H33F3O2.CH4/c1-27-13-10-22-21-11-14-28(32,12-2-5-17-30)18-20(21)6-7-23(22)24(27)8-9-25(27)26(31)19-29-15-3-4-16-29;1-26-12-9-21-20-10-13-27(32,11-2-3-16-30)17-19(20)5-6-22(21)23(26)7-8-24(26)25(31)18-29-15-4-14-28-29;1-14(13-28-3)19-6-7-20-18-5-4-15-12-22(27,23(24,25)26)11-9-16(15)17(18)8-10-21(19,20)2;1-13(12-23)18-5-6-19-17-4-3-14-11-21(27,22(24,25)26)10-8-15(14)16(17)7-9-20(18,19)2;1-20-9-7-15-14-8-10-21(27,22(23,24)25)11-13(14)3-4-16(15)17(20)5-6-18(20)19(26)12-30-31(2,28)29;1-13(12-26)18-5-6-19-17-4-3-14-11-21(27,22(23,24)25)10-8-15(14)16(17)7-9-20(18,19)2;/h3-4,15-16,20-25,30,32H,5-11,13-14,17-19H2,1H3;4,14-15,19-24,30,32H,3,5-10,12-13,16-18H2,1H3;15-20,27H,1,4-13H2,2-3H3;14-19,27H,1,3-12H2,2H3;13-18,27H,3-12H2,1-2H3;14-19,26-27H,1,3-12H2,2H3;1H4/t20-,21+,22?,23-,24+,25-,27+,28-;19-,20+,21?,22-,23+,24-,26+,27-;15-,16+,17?,18-,19-,20+,21-,22-;14-,15+,16?,17-,18-,19+,20-,21-;13-,14+,15?,16-,17+,18-,20+,21-;14-,15+,16?,17-,18-,19+,20-,21-;/m111111./s1.

What are the key properties of (3R,5R,8R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;[2-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate;(3R,5R,8R,10S,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;(3R,5R,8R,10S,13S,14S,17S)-17-(3-methoxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3R,5R,8R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;[2-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate;(3R,5R,8R,10S,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;(3R,5R,8R,10S,13S,14S,17S)-17-(3-methoxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 2595.26 g/mol, XLogP of 30.36, 19 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,8R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone;1-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;[2-[(3R,5R,8R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate;(3R,5R,8R,10S,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;(3R,5R,8R,10S,13S,14S,17S)-17-(3-methoxyprop-1-en-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 159529206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).