methyl (8R,9S,10S,13S,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate

C30H54O3Si — CID 67926893

IUPACmethyl (8R,9S,10S,13S,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
SMILESCOC(=O)C1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)CO[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H54O3Si/c1-20(19-33-34(8,9)28(2,3)4)24-12-13-25-23-11-10-22-18-21(27(31)32-7)14-16-29(22,5)26(23)15-17-30(24,25)6/h20-26H,10-19H2,1-9H3/t20?,21?,22?,23-,24+,25-,26-,29-,30+/m0/s1
InChIKeyRXWOSBNFQJAKOW-NUPSMEFZSA-N
MW490.85 g/mol
LogP8.09
Rot. Bonds5

About methyl (8R,9S,10S,13S,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate

methyl (8R,9S,10S,13S,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate (PubChem CID 67926893) has the molecular formula C30H54O3Si and a molecular weight of 490.85 g/mol. Its IUPAC name is methyl (8R,9S,10S,13S,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate.

Molecular Properties

Compound Namemethyl (8R,9S,10S,13S,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
PubChem CID67926893
Molecular FormulaC30H54O3Si
Molecular Weight490.85 g/mol
Exact Mass490.38
IUPAC Namemethyl (8R,9S,10S,13S,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
SMILESCOC(=O)C1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)CO[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H54O3Si/c1-20(19-33-34(8,9)28(2,3)4)24-12-13-25-23-11-10-22-18-21(27(31)32-7)14-16-29(22,5)26(23)15-17-30(24,25)6/h20-26H,10-19H2,1-9H3/t20?,21?,22?,23-,24+,25-,26-,29-,30+/m0/s1
InChIKeyRXWOSBNFQJAKOW-NUPSMEFZSA-N
XLogP8.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.85
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (8R,9S,10S,13S,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate with MolForge

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Related Compounds

methyl (8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 141268287
tert-butyl-[2-[(8S,9S,10R,13S,14S,17R)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-dimethylsilane
CID 67926895
(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 69169452
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 57006914
(7R,8R,9S,10S,13R,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 91415059
methyl (3R)-3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 70676343
methyl (3R)-3-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 14312281
tert-butyl-[[(3S,10S,13R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 135018535
methyl 4-[(3S,5R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6430348
tert-butyl-dimethyl-[(4R)-4-[(3S,5S,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexoxy]silane
CID 167569607
(4-iodocyclohexyl) (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 10101222
tert-butyl-[(9R)-9-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyldecoxy]-dimethylsilane
CID 67788441

Frequently Asked Questions

What is the IUPAC name of methyl (8R,9S,10S,13S,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate?
The IUPAC name of methyl (8R,9S,10S,13S,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate (CID 67926893) is methyl (8R,9S,10S,13S,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate.
What is the SMILES notation for methyl (8R,9S,10S,13S,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate?
The canonical SMILES for methyl (8R,9S,10S,13S,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate is COC(=O)C1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)CO[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of methyl (8R,9S,10S,13S,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate?
The InChIKey is RXWOSBNFQJAKOW-NUPSMEFZSA-N. The full InChI is InChI=1S/C30H54O3Si/c1-20(19-33-34(8,9)28(2,3)4)24-12-13-25-23-11-10-22-18-21(27(31)32-7)14-16-29(22,5)26(23)15-17-30(24,25)6/h20-26H,10-19H2,1-9H3/t20?,21?,22?,23-,24+,25-,26-,29-,30+/m0/s1.
What are the key properties of methyl (8R,9S,10S,13S,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate?
methyl (8R,9S,10S,13S,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate has a molecular weight of 490.85 g/mol, XLogP of 8.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R,9S,10S,13S,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate is sourced from PubChem (CID 67926893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).