[(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

C28H51O4PSi — CID 173352730

IUPAC[(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
SMILESCC(C(O[SiH](C)C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C=C(P(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H51O4PSi/c1-18(25(26(2,3)4)32-34(7)8)22-11-12-23-21-10-9-19-17-20(33(29,30)31)13-15-27(19,5)24(21)14-16-28(22,23)6/h17-19,21-25,34H,9-16H2,1-8H3,(H2,29,30,31)/t18?,19-,21-,22+,23-,24-,25?,27-,28+/m0/s1
InChIKeyOUBOQORNDQJXSL-ZECKALGTSA-N
MW510.77 g/mol
LogP7.37
Rot. Bonds5

About [(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

[(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 (PubChem CID 173352730) has the molecular formula C28H51O4PSi and a molecular weight of 510.77 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID173352730
Molecular FormulaC28H51O4PSi
Molecular Weight510.77 g/mol
Exact Mass510.33
IUPAC Name[(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
SMILESCC(C(O[SiH](C)C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C=C(P(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H51O4PSi/c1-18(25(26(2,3)4)32-34(7)8)22-11-12-23-21-10-9-19-17-20(33(29,30)31)13-15-27(19,5)24(21)14-16-28(22,23)6/h17-19,21-25,34H,9-16H2,1-8H3,(H2,29,30,31)/t18?,19-,21-,22+,23-,24-,25?,27-,28+/m0/s1
InChIKeyOUBOQORNDQJXSL-ZECKALGTSA-N
XLogP7.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.77
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(5S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-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 67830229
[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
[(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,8R,9S,10R,13S,14S,17S)-17-formyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methoxyphosphinic acid
CID 18640508
(5S,8S,9S,10R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 70291044
methyl (8R,9R,10R,13S,14S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 57050466
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
methyl (5S,10R,13S)-17-carbonochloridoyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 88514823
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
methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 114986734
(5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 155798002

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C(O[SiH](C)C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C=C(P(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is OUBOQORNDQJXSL-ZECKALGTSA-N. The full InChI is InChI=1S/C28H51O4PSi/c1-18(25(26(2,3)4)32-34(7)8)22-11-12-23-21-10-9-19-17-20(33(29,30)31)13-15-27(19,5)24(21)14-16-28(22,23)6/h17-19,21-25,34H,9-16H2,1-8H3,(H2,29,30,31)/t18?,19-,21-,22+,23-,24-,25?,27-,28+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 510.77 g/mol, XLogP of 7.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 173352730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).