(3S,5R,10S,12R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-hydroxy-10,13-dimethyl-14-triethylsilyloxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

C38H74O5Si3 — CID 102435321

IUPAC(3S,5R,10S,12R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-hydroxy-10,13-dimethyl-14-triethylsilyloxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
SMILESCC[Si](CC)(CC)O[C@]12CC[C@H](CO[Si](C)(C)C(C)(C)C)C1(C)[C@@H](O)C(=O)C1C2CC[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C38H74O5Si3/c1-16-46(17-2,18-3)43-38-24-21-28(26-41-44(12,13)34(4,5)6)37(38,11)33(40)32(39)31-30(38)20-19-27-25-29(22-23-36(27,31)10)42-45(14,15)35(7,8)9/h27-31,33,40H,16-26H2,1-15H3/t27-,28-,29+,30?,31?,33+,36+,37?,38+/m1/s1
InChIKeyHEGGCFLLTBYSKW-IUJSXINQSA-N
MW695.26 g/mol
LogP10.35
Rot. Bonds10

About (3S,5R,10S,12R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-hydroxy-10,13-dimethyl-14-triethylsilyloxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

(3S,5R,10S,12R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-hydroxy-10,13-dimethyl-14-triethylsilyloxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one (PubChem CID 102435321) has the molecular formula C38H74O5Si3 and a molecular weight of 695.26 g/mol. Its IUPAC name is (3S,5R,10S,12R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-hydroxy-10,13-dimethyl-14-triethylsilyloxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(3S,5R,10S,12R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-hydroxy-10,13-dimethyl-14-triethylsilyloxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
PubChem CID102435321
Molecular FormulaC38H74O5Si3
Molecular Weight695.26 g/mol
Exact Mass694.48
IUPAC Name(3S,5R,10S,12R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-hydroxy-10,13-dimethyl-14-triethylsilyloxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
SMILESCC[Si](CC)(CC)O[C@]12CC[C@H](CO[Si](C)(C)C(C)(C)C)C1(C)[C@@H](O)C(=O)C1C2CC[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C38H74O5Si3/c1-16-46(17-2,18-3)43-38-24-21-28(26-41-44(12,13)34(4,5)6)37(38,11)33(40)32(39)31-30(38)20-19-27-25-29(22-23-36(27,31)10)42-45(14,15)35(7,8)9/h27-31,33,40H,16-26H2,1-15H3/t27-,28-,29+,30?,31?,33+,36+,37?,38+/m1/s1
InChIKeyHEGGCFLLTBYSKW-IUJSXINQSA-N
XLogP10.35
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.26
LogP ≤ 510.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,5R,10S,12R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-hydroxy-10,13-dimethyl-14-triethylsilyloxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one with MolForge

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Related Compounds

1-[(3S,5R,8S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,13-dimethyl-14-triethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]ethanone
CID 71818488
[(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
methyl (4R)-4-[(1R,4S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate
CID 58349588
3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 524932
tert-butyl N-[[(3aS,4R,5S,7aS)-5-[(1R,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]methyl]carbamate
CID 131745872
[(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol
CID 90423477
2-[[(5S,8R,9S,10S,13S,14S,17S)-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]oxy]ethanol
CID 174093527
(3S,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-16-methylidene-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 53305182
tert-butyl-[[(3R,5S,8R,9S,10S,13S,14S,17Z)-17-butylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 68519060
(3S,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 10530296
4-[[(5R,8R,9S,10S,13S,14S,17S)-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]oxy]-4-oxobutanoic acid
CID 174093594
[(2S)-2-[(3S,8R,9S,10S,13R,14S,15S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-15-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]propyl] acetate
CID 10601697

Frequently Asked Questions

What is the IUPAC name of (3S,5R,10S,12R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-hydroxy-10,13-dimethyl-14-triethylsilyloxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
The IUPAC name of (3S,5R,10S,12R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-hydroxy-10,13-dimethyl-14-triethylsilyloxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one (CID 102435321) is (3S,5R,10S,12R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-hydroxy-10,13-dimethyl-14-triethylsilyloxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (3S,5R,10S,12R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-hydroxy-10,13-dimethyl-14-triethylsilyloxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
The canonical SMILES for (3S,5R,10S,12R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-hydroxy-10,13-dimethyl-14-triethylsilyloxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one is CC[Si](CC)(CC)O[C@]12CC[C@H](CO[Si](C)(C)C(C)(C)C)C1(C)[C@@H](O)C(=O)C1C2CC[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]12C.
What is the InChIKey of (3S,5R,10S,12R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-hydroxy-10,13-dimethyl-14-triethylsilyloxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
The InChIKey is HEGGCFLLTBYSKW-IUJSXINQSA-N. The full InChI is InChI=1S/C38H74O5Si3/c1-16-46(17-2,18-3)43-38-24-21-28(26-41-44(12,13)34(4,5)6)37(38,11)33(40)32(39)31-30(38)20-19-27-25-29(22-23-36(27,31)10)42-45(14,15)35(7,8)9/h27-31,33,40H,16-26H2,1-15H3/t27-,28-,29+,30?,31?,33+,36+,37?,38+/m1/s1.
What are the key properties of (3S,5R,10S,12R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-hydroxy-10,13-dimethyl-14-triethylsilyloxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
(3S,5R,10S,12R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-hydroxy-10,13-dimethyl-14-triethylsilyloxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one has a molecular weight of 695.26 g/mol, XLogP of 10.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,10S,12R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-hydroxy-10,13-dimethyl-14-triethylsilyloxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 102435321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).