acetylene;bromo-ethyl-triphenyl-λ5-phosphane;dimethylphosphane;(3R,5S,7R,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S)-3-hydroxy-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;1-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane

C117H191BrO7P2 — CID 163678181

About acetylene;bromo-ethyl-triphenyl-λ5-phosphane;dimethylphosphane;(3R,5S,7R,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S)-3-hydroxy-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;1-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane

acetylene;bromo-ethyl-triphenyl-λ5-phosphane;dimethylphosphane;(3R,5S,7R,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S)-3-hydroxy-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;1-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane (PubChem CID 163678181) has the molecular formula C117H191BrO7P2 and a molecular weight of 1851.66 g/mol. Its IUPAC name is acetylene;bromo-ethyl-triphenyl-λ5-phosphane;dimethylphosphane;(3R,5S,7R,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S)-3-hydroxy-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;1-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane.

Molecular Properties

• Compound Name: acetylene;bromo-ethyl-triphenyl-λ5-phosphane;dimethylphosphane;(3R,5S,7R,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S)-3-hydroxy-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;1-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane
• PubChem CID: 163678181
• Molecular Formula: C117H191BrO7P2
• Molecular Weight: 1851.66 g/mol
• Exact Mass: 1849.32
• IUPAC Name: acetylene;bromo-ethyl-triphenyl-λ5-phosphane;dimethylphosphane;(3R,5S,7R,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S)-3-hydroxy-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;1-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane
• SMILES: C.C.C.C#C.C/C=C1/CC[C@H]2[C@@H]3[C@H](C)C[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](C)C[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(O)[C@H]1CC[C@H]2[C@@H]3[C@H](C)C[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.CCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.CPC.C[C@@H]1C[C@H]2C[C@](C)(O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
• InChI: InChI=1S/C23H40O2.C23H38O2.C23H38O.C21H34O2.C20H20BrP.C2H7P.C2H2.3CH4/c2*1-14-12-16-13-21(3,25)10-11-22(16,4)19-8-9-23(5)17(15(2)24)6-7-18(23)20(14)19;1-6-16-7-8-18-20-15(2)13-17-14-21(3,24)11-12-23(17,5)19(20)9-10-22(16,18)4;1-13-11-14-12-19(2,23)9-10-20(14,3)16-7-8-21(4)15(18(13)16)5-6-17(21)22;1-2-22(21,18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-3-2;1-2;;;/h14-20,24-25H,6-13H2,1-5H3;14,16-20,25H,6-13H2,1-5H3;6,15,17-20,24H,7-14H2,1-5H3;13-16,18,23H,5-12H2,1-4H3;3-17H,2H2,1H3;3H,1-2H3;1-2H;3*1H4/b;;16-6-;;;;;;;/t14-,15?,16+,17-,18+,19+,20+,21-,22+,23-;14-,16+,17-,18+,19+,20+,21-,22+,23-;15-,17+,18+,19+,20+,21-,22-,23+;13-,14+,15+,16+,18+,19-,20+,21+;;;;;;/m1111....../s1
• InChIKey: JIMSEVRHSZNXKM-IADHUFMNSA-N
• XLogP: 28.75
• TPSA: 135.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1851.66
LogP ≤ 5	28.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;bromo-ethyl-triphenyl-λ5-phosphane;dimethylphosphane;(3R,5S,7R,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S)-3-hydroxy-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;1-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane?

The IUPAC name of acetylene;bromo-ethyl-triphenyl-λ5-phosphane;dimethylphosphane;(3R,5S,7R,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S)-3-hydroxy-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;1-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane (CID 163678181) is acetylene;bromo-ethyl-triphenyl-λ5-phosphane;dimethylphosphane;(3R,5S,7R,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S)-3-hydroxy-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;1-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane.

What is the SMILES notation for acetylene;bromo-ethyl-triphenyl-λ5-phosphane;dimethylphosphane;(3R,5S,7R,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S)-3-hydroxy-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;1-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane?

The canonical SMILES for acetylene;bromo-ethyl-triphenyl-λ5-phosphane;dimethylphosphane;(3R,5S,7R,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S)-3-hydroxy-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;1-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane is C.C.C.C#C.C/C=C1/CC[C@H]2[C@@H]3[C@H](C)C[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](C)C[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(O)[C@H]1CC[C@H]2[C@@H]3[C@H](C)C[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.CCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.CPC.C[C@@H]1C[C@H]2C[C@](C)(O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12.

What is the InChIKey of acetylene;bromo-ethyl-triphenyl-λ5-phosphane;dimethylphosphane;(3R,5S,7R,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S)-3-hydroxy-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;1-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane?

The InChIKey is JIMSEVRHSZNXKM-IADHUFMNSA-N. The full InChI is InChI=1S/C23H40O2.C23H38O2.C23H38O.C21H34O2.C20H20BrP.C2H7P.C2H2.3CH4/c2*1-14-12-16-13-21(3,25)10-11-22(16,4)19-8-9-23(5)17(15(2)24)6-7-18(23)20(14)19;1-6-16-7-8-18-20-15(2)13-17-14-21(3,24)11-12-23(17,5)19(20)9-10-22(16,18)4;1-13-11-14-12-19(2,23)9-10-20(14,3)16-7-8-21(4)15(18(13)16)5-6-17(21)22;1-2-22(21,18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-3-2;1-2;;;/h14-20,24-25H,6-13H2,1-5H3;14,16-20,25H,6-13H2,1-5H3;6,15,17-20,24H,7-14H2,1-5H3;13-16,18,23H,5-12H2,1-4H3;3-17H,2H2,1H3;3H,1-2H3;1-2H;3*1H4/b;;16-6-;;;;;;;/t14-,15?,16+,17-,18+,19+,20+,21-,22+,23-;14-,16+,17-,18+,19+,20+,21-,22+,23-;15-,17+,18+,19+,20+,21-,22-,23+;13-,14+,15+,16+,18+,19-,20+,21+;;;;;;/m1111....../s1.

What are the key properties of acetylene;bromo-ethyl-triphenyl-λ5-phosphane;dimethylphosphane;(3R,5S,7R,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S)-3-hydroxy-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;1-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane?

acetylene;bromo-ethyl-triphenyl-λ5-phosphane;dimethylphosphane;(3R,5S,7R,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S)-3-hydroxy-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;1-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane has a molecular weight of 1851.66 g/mol, XLogP of 28.75, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;bromo-ethyl-triphenyl-λ5-phosphane;dimethylphosphane;(3R,5S,7R,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S)-3-hydroxy-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;1-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane is sourced from PubChem (CID 163678181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).