[4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane

C30H54FO4PSi — CID 173352757

IUPAC[4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane
SMILESCOP(=O)(OC)C1=C(F)[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(C)C(O[SiH](C)C)C(C)(C)C)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C30H54FO4PSi/c1-19(27(28(2,3)4)35-37(9)10)21-13-14-22-20-11-12-24-26(31)25(36(32,33-7)34-8)16-18-30(24,6)23(20)15-17-29(21,22)5/h19-24,27,37H,11-18H2,1-10H3/t19?,20-,21+,22-,23-,24-,27?,29+,30+/m0/s1
InChIKeyUWQGNFLSYLINTI-GQYCBTEBSA-N
MW556.82 g/mol
LogP8.97
Rot. Bonds7

About [4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane

[4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane (PubChem CID 173352757) has the molecular formula C30H54FO4PSi and a molecular weight of 556.82 g/mol. Its IUPAC name is [4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Name[4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane
PubChem CID173352757
Molecular FormulaC30H54FO4PSi
Molecular Weight556.82 g/mol
Exact Mass556.35
IUPAC Name[4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane
SMILESCOP(=O)(OC)C1=C(F)[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(C)C(O[SiH](C)C)C(C)(C)C)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C30H54FO4PSi/c1-19(27(28(2,3)4)35-37(9)10)21-13-14-22-20-11-12-24-26(31)25(36(32,33-7)34-8)16-18-30(24,6)23(20)15-17-29(21,22)5/h19-24,27,37H,11-18H2,1-10H3/t19?,20-,21+,22-,23-,24-,27?,29+,30+/m0/s1
InChIKeyUWQGNFLSYLINTI-GQYCBTEBSA-N
XLogP8.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.82
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane with MolForge

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Related Compounds

[(4S)-4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane
CID 173391397
[(5S,8S,9S,10R,13S,14S,17R)-17-(3-dimethylsilyloxy-4,4-dimethylpentan-2-yl)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid
CID 173352730
methyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 56992432
1-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]ethyl 2,2-dimethylpropanoate
CID 70181114
1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]ethyl 2,2-dimethylpropanoate
CID 22870632
1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 21470059
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(1-aminoethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 22871984
2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propanoate
CID 175683361
(3aS,3bS,9aR,9bR,11aS)-1-(2-fluorophenyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 70256223
(8S,9R,10R,13S,14S,17R)-17-[(2S)-1,1-dihydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68510195
(3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4,4-difluoro-3-(methoxymethoxy)-5-methylhexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 10435452
(5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
CID 176656880

Frequently Asked Questions

What is the IUPAC name of [4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane?
The IUPAC name of [4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane (CID 173352757) is [4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane.
What is the SMILES notation for [4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane?
The canonical SMILES for [4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane is COP(=O)(OC)C1=C(F)[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(C)C(O[SiH](C)C)C(C)(C)C)CC[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of [4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane?
The InChIKey is UWQGNFLSYLINTI-GQYCBTEBSA-N. The full InChI is InChI=1S/C30H54FO4PSi/c1-19(27(28(2,3)4)35-37(9)10)21-13-14-22-20-11-12-24-26(31)25(36(32,33-7)34-8)16-18-30(24,6)23(20)15-17-29(21,22)5/h19-24,27,37H,11-18H2,1-10H3/t19?,20-,21+,22-,23-,24-,27?,29+,30+/m0/s1.
What are the key properties of [4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane?
[4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane has a molecular weight of 556.82 g/mol, XLogP of 8.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 173352757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).