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

C28H48O3Si — CID 57050466

IUPACmethyl (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
SMILESCOC(=O)C1=CC2CC[C@@H]3[C@@H](CC[C@]4(C)C(CO[Si](C)(C)C(C)(C)C)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C28H48O3Si/c1-26(2,3)32(7,8)31-18-21-10-12-23-22-11-9-20-17-19(25(29)30-6)13-15-27(20,4)24(22)14-16-28(21,23)5/h17,20-24H,9-16,18H2,1-8H3/t20?,21?,22-,23-,24+,27-,28+/m0/s1
InChIKeyHATDKXJYOFDOQD-SUZIHONPSA-N
MW460.78 g/mol
LogP7.38
Rot. Bonds4

About 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

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 (PubChem CID 57050466) has the molecular formula C28H48O3Si and a molecular weight of 460.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID57050466
Molecular FormulaC28H48O3Si
Molecular Weight460.78 g/mol
Exact Mass460.34
IUPAC Namemethyl (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
SMILESCOC(=O)C1=CC2CC[C@@H]3[C@@H](CC[C@]4(C)C(CO[Si](C)(C)C(C)(C)C)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C28H48O3Si/c1-26(2,3)32(7,8)31-18-21-10-12-23-22-11-9-20-17-19(25(29)30-6)13-15-27(20,4)24(22)14-16-28(21,23)5/h17,20-24H,9-16,18H2,1-8H3/t20?,21?,22-,23-,24+,27-,28+/m0/s1
InChIKeyHATDKXJYOFDOQD-SUZIHONPSA-N
XLogP7.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.78
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
[(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
(8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 57082459
[(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
17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91718151
(8R,9S,10S,13S,14S,17S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10716931
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
2-(10,13-dimethyl-3-nitroso-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-1,3-dioxolane
CID 90715644
[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylcarbamic acid
CID 90424019
(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 158698275
tert-butyl-[[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
CID 139603690

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=CC2CC[C@@H]3[C@@H](CC[C@]4(C)C(CO[Si](C)(C)C(C)(C)C)CC[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of 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?
The InChIKey is HATDKXJYOFDOQD-SUZIHONPSA-N. The full InChI is InChI=1S/C28H48O3Si/c1-26(2,3)32(7,8)31-18-21-10-12-23-22-11-9-20-17-19(25(29)30-6)13-15-27(20,4)24(22)14-16-28(21,23)5/h17,20-24H,9-16,18H2,1-8H3/t20?,21?,22-,23-,24+,27-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 460.78 g/mol, XLogP of 7.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57050466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).