(1S)-1-[(1S,3R,10R,13S,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;3-(bromomethyl)-2,2-dimethyloxirane;tert-butyl-[[(1S,3R,10R,13S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(3,3-dimethyloxiran-2-yl)methoxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane;methane

C78H149BrO8Si4 — CID 159942660

About (1S)-1-[(1S,3R,10R,13S,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;3-(bromomethyl)-2,2-dimethyloxirane;tert-butyl-[[(1S,3R,10R,13S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(3,3-dimethyloxiran-2-yl)methoxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane;methane

(1S)-1-[(1S,3R,10R,13S,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;3-(bromomethyl)-2,2-dimethyloxirane;tert-butyl-[[(1S,3R,10R,13S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(3,3-dimethyloxiran-2-yl)methoxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane;methane (PubChem CID 159942660) has the molecular formula C78H149BrO8Si4 and a molecular weight of 1407.29 g/mol. Its IUPAC name is (1S)-1-[(1S,3R,10R,13S,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;3-(bromomethyl)-2,2-dimethyloxirane;tert-butyl-[[(1S,3R,10R,13S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(3,3-dimethyloxiran-2-yl)methoxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane;methane.

Molecular Properties

• Compound Name: (1S)-1-[(1S,3R,10R,13S,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;3-(bromomethyl)-2,2-dimethyloxirane;tert-butyl-[[(1S,3R,10R,13S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(3,3-dimethyloxiran-2-yl)methoxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane;methane
• PubChem CID: 159942660
• Molecular Formula: C78H149BrO8Si4
• Molecular Weight: 1407.29 g/mol
• Exact Mass: 1404.95
• IUPAC Name: (1S)-1-[(1S,3R,10R,13S,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;3-(bromomethyl)-2,2-dimethyloxirane;tert-butyl-[[(1S,3R,10R,13S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(3,3-dimethyloxiran-2-yl)methoxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane;methane
• SMILES: C.C.CC1(C)OC1CBr.C[C@H](O)[C@H]1CCC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)C3CC[C@@]21C.C[C@H](OCC1OC1(C)C)[C@H]1CCC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C38H70O4Si2.C33H62O3Si2.C5H9BrO.2CH4/c1-25(39-24-33-36(8,9)40-33)29-18-19-30-28-17-16-26-22-27(41-43(12,13)34(2,3)4)23-32(42-44(14,15)35(5,6)7)38(26,11)31(28)20-21-37(29,30)10;1-22(34)26-16-17-27-25-15-14-23-20-24(35-37(10,11)30(2,3)4)21-29(36-38(12,13)31(5,6)7)33(23,9)28(25)18-19-32(26,27)8;1-5(2)4(3-6)7-5;;/h16,25,27-33H,17-24H2,1-15H3;14,22,24-29,34H,15-21H2,1-13H3;4H,3H2,1-2H3;2*1H4/t25-,27+,28?,29+,30?,31?,32-,33?,37+,38-;22-,24+,25?,26+,27?,28?,29-,32+,33-;;;/m00.../s1
• InChIKey: OBBRSUTYWWDYJW-IJYPZHCQSA-N
• XLogP: 22.71
• TPSA: 91.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1407.29
LogP ≤ 5	22.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S,3R,10R,13S,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;3-(bromomethyl)-2,2-dimethyloxirane;tert-butyl-[[(1S,3R,10R,13S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(3,3-dimethyloxiran-2-yl)methoxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane;methane?

The IUPAC name of (1S)-1-[(1S,3R,10R,13S,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;3-(bromomethyl)-2,2-dimethyloxirane;tert-butyl-[[(1S,3R,10R,13S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(3,3-dimethyloxiran-2-yl)methoxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane;methane (CID 159942660) is (1S)-1-[(1S,3R,10R,13S,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;3-(bromomethyl)-2,2-dimethyloxirane;tert-butyl-[[(1S,3R,10R,13S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(3,3-dimethyloxiran-2-yl)methoxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane;methane.

What is the SMILES notation for (1S)-1-[(1S,3R,10R,13S,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;3-(bromomethyl)-2,2-dimethyloxirane;tert-butyl-[[(1S,3R,10R,13S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(3,3-dimethyloxiran-2-yl)methoxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane;methane?

The canonical SMILES for (1S)-1-[(1S,3R,10R,13S,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;3-(bromomethyl)-2,2-dimethyloxirane;tert-butyl-[[(1S,3R,10R,13S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(3,3-dimethyloxiran-2-yl)methoxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane;methane is C.C.CC1(C)OC1CBr.C[C@H](O)[C@H]1CCC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)C3CC[C@@]21C.C[C@H](OCC1OC1(C)C)[C@H]1CCC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (1S)-1-[(1S,3R,10R,13S,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;3-(bromomethyl)-2,2-dimethyloxirane;tert-butyl-[[(1S,3R,10R,13S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(3,3-dimethyloxiran-2-yl)methoxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane;methane?

The InChIKey is OBBRSUTYWWDYJW-IJYPZHCQSA-N. The full InChI is InChI=1S/C38H70O4Si2.C33H62O3Si2.C5H9BrO.2CH4/c1-25(39-24-33-36(8,9)40-33)29-18-19-30-28-17-16-26-22-27(41-43(12,13)34(2,3)4)23-32(42-44(14,15)35(5,6)7)38(26,11)31(28)20-21-37(29,30)10;1-22(34)26-16-17-27-25-15-14-23-20-24(35-37(10,11)30(2,3)4)21-29(36-38(12,13)31(5,6)7)33(23,9)28(25)18-19-32(26,27)8;1-5(2)4(3-6)7-5;;/h16,25,27-33H,17-24H2,1-15H3;14,22,24-29,34H,15-21H2,1-13H3;4H,3H2,1-2H3;2*1H4/t25-,27+,28?,29+,30?,31?,32-,33?,37+,38-;22-,24+,25?,26+,27?,28?,29-,32+,33-;;;/m00.../s1.

What are the key properties of (1S)-1-[(1S,3R,10R,13S,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;3-(bromomethyl)-2,2-dimethyloxirane;tert-butyl-[[(1S,3R,10R,13S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(3,3-dimethyloxiran-2-yl)methoxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane;methane?

(1S)-1-[(1S,3R,10R,13S,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;3-(bromomethyl)-2,2-dimethyloxirane;tert-butyl-[[(1S,3R,10R,13S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(3,3-dimethyloxiran-2-yl)methoxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane;methane has a molecular weight of 1407.29 g/mol, XLogP of 22.71, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(1S,3R,10R,13S,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;3-(bromomethyl)-2,2-dimethyloxirane;tert-butyl-[[(1S,3R,10R,13S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(3,3-dimethyloxiran-2-yl)methoxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane;methane is sourced from PubChem (CID 159942660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).