1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone

C141H202ClF4NO13S5 — CID 161413990

About 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone

1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone (PubChem CID 161413990) has the molecular formula C141H202ClF4NO13S5 and a molecular weight of 2390.94 g/mol. Its IUPAC name is 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone.

Molecular Properties

• Compound Name: 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone
• PubChem CID: 161413990
• Molecular Formula: C141H202ClF4NO13S5
• Molecular Weight: 2390.94 g/mol
• Exact Mass: 2388.34
• IUPAC Name: 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone
• SMILES: COC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CSC)CC[C@@H]32)C1.CSCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C#CC5CC5)CC[C@@H]4[C@H]3CC[C@]12C.CSCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C#CCl)CC[C@@H]4[C@H]3CC[C@]12C.CSCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)F)CC[C@@H]4[C@H]3CC[C@]12C.CSCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(CF)CC[C@@H]4[C@H]3CC[C@]12C.C[C@]12CC[C@H]3[C@@H](CC=C4C[C@](O)(CF)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)Cn1cccc1
• InChI: InChI=1S/C26H36O2S.C25H34FNO2.C23H31ClO2S.C23H36O3S.C22H32F2O2S.C22H33FO2S/c1-25-12-10-20-19-11-14-26(28,13-9-17-3-4-17)15-18(19)5-6-21(20)22(25)7-8-23(25)24(27)16-29-2;1-24-10-8-19-18-9-11-25(29,16-26)14-17(18)4-5-20(19)21(24)6-7-22(24)23(28)15-27-12-2-3-13-27;1-22-9-7-17-16-8-10-23(26,11-12-24)13-15(16)3-4-18(17)19(22)5-6-20(22)21(25)14-27-2;1-22-10-8-17-16-9-11-23(25,14-26-2)12-15(16)4-5-18(17)19(22)6-7-20(22)21(24)13-27-3;1-21-9-7-15-14-8-10-22(26,20(23)24)11-13(14)3-4-16(15)17(21)5-6-18(21)19(25)12-27-2;1-21-9-7-16-15-8-10-22(25,13-23)11-14(15)3-4-17(16)18(21)5-6-19(21)20(24)12-26-2/h5,17,19-23,28H,3-4,6-8,10-12,14-16H2,1-2H3;2-4,12-13,18-22,29H,5-11,14-16H2,1H3;3,16-20,26H,4-10,13-14H2,1-2H3;4,16-20,25H,5-14H2,1-3H3;3,14-18,20,26H,4-12H2,1-2H3;3,15-19,25H,4-13H2,1-2H3/t19-,20+,21+,22-,23+,25-,26-;18-,19+,20+,21-,22+,24-,25-;16-,17+,18+,19-,20+,22-,23+;16-,17+,18+,19-,20+,22-,23-;14-,15+,16+,17-,18+,21-,22-;15-,16+,17+,18-,19+,21-,22-/m000000/s1
• InChIKey: VVVLLLDQLKMPPP-JSKIZKTFSA-N
• XLogP: 29.63
• TPSA: 237.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2390.94
LogP ≤ 5	29.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone?

The IUPAC name of 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone (CID 161413990) is 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone.

What is the SMILES notation for 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone?

The canonical SMILES for 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone is COC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CSC)CC[C@@H]32)C1.CSCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C#CC5CC5)CC[C@@H]4[C@H]3CC[C@]12C.CSCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C#CCl)CC[C@@H]4[C@H]3CC[C@]12C.CSCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)F)CC[C@@H]4[C@H]3CC[C@]12C.CSCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(CF)CC[C@@H]4[C@H]3CC[C@]12C.C[C@]12CC[C@H]3[C@@H](CC=C4C[C@](O)(CF)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)Cn1cccc1.

What is the InChIKey of 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone?

The InChIKey is VVVLLLDQLKMPPP-JSKIZKTFSA-N. The full InChI is InChI=1S/C26H36O2S.C25H34FNO2.C23H31ClO2S.C23H36O3S.C22H32F2O2S.C22H33FO2S/c1-25-12-10-20-19-11-14-26(28,13-9-17-3-4-17)15-18(19)5-6-21(20)22(25)7-8-23(25)24(27)16-29-2;1-24-10-8-19-18-9-11-25(29,16-26)14-17(18)4-5-20(19)21(24)6-7-22(24)23(28)15-27-12-2-3-13-27;1-22-9-7-17-16-8-10-23(26,11-12-24)13-15(16)3-4-18(17)19(22)5-6-20(22)21(25)14-27-2;1-22-10-8-17-16-9-11-23(25,14-26-2)12-15(16)4-5-18(17)19(22)6-7-20(22)21(24)13-27-3;1-21-9-7-15-14-8-10-22(26,20(23)24)11-13(14)3-4-16(15)17(21)5-6-18(21)19(25)12-27-2;1-21-9-7-16-15-8-10-22(25,13-23)11-14(15)3-4-17(16)18(21)5-6-19(21)20(24)12-26-2/h5,17,19-23,28H,3-4,6-8,10-12,14-16H2,1-2H3;2-4,12-13,18-22,29H,5-11,14-16H2,1H3;3,16-20,26H,4-10,13-14H2,1-2H3;4,16-20,25H,5-14H2,1-3H3;3,14-18,20,26H,4-12H2,1-2H3;3,15-19,25H,4-13H2,1-2H3/t19-,20+,21+,22-,23+,25-,26-;18-,19+,20+,21-,22+,24-,25-;16-,17+,18+,19-,20+,22-,23+;16-,17+,18+,19-,20+,22-,23-;14-,15+,16+,17-,18+,21-,22-;15-,16+,17+,18-,19+,21-,22-/m000000/s1.

What are the key properties of 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone?

1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone has a molecular weight of 2390.94 g/mol, XLogP of 29.63, 23 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone;1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 161413990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).