(6S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C38H44O3Si — CID 22797457

IUPAC(6S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O[Si](c4ccccc4)(c4ccccc4)c4ccccc4)CC[C@@H]23)[C@@]2(CO)CCC(=O)C=C12
InChIInChI=1S/C38H44O3Si/c1-27-24-32-33-18-19-36(37(33,2)22-21-34(32)38(26-39)23-20-28(40)25-35(27)38)41-42(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-17,25,27,32-34,36,39H,18-24,26H2,1-2H3/t27-,32-,33-,34-,36-,37-,38-/m0/s1
InChIKeyAGDXJHFRTDFEGK-HWYDHLEISA-N
MW576.85 g/mol
LogP5.79
Rot. Bonds6

About (6S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(6S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 22797457) has the molecular formula C38H44O3Si and a molecular weight of 576.85 g/mol. Its IUPAC name is (6S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID22797457
Molecular FormulaC38H44O3Si
Molecular Weight576.85 g/mol
Exact Mass576.31
IUPAC Name(6S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O[Si](c4ccccc4)(c4ccccc4)c4ccccc4)CC[C@@H]23)[C@@]2(CO)CCC(=O)C=C12
InChIInChI=1S/C38H44O3Si/c1-27-24-32-33-18-19-36(37(33,2)22-21-34(32)38(26-39)23-20-28(40)25-35(27)38)41-42(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-17,25,27,32-34,36,39H,18-24,26H2,1-2H3/t27-,32-,33-,34-,36-,37-,38-/m0/s1
InChIKeyAGDXJHFRTDFEGK-HWYDHLEISA-N
XLogP5.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.85
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70583871
(7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-7,13-dimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22797458
(1S,7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,7,13-trimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22797448
[(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70541975
[(8S,9S,10S,13S,14S,17S)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate;[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 162138920
[(6S,8R,9S,10S,13S,14S)-6,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70583829
(6R,8S,9S,10R,13S,14S,17S)-6,10,13-trimethyl-17-(2,2,2-trihydroxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 175156142
[(6R,8S,9R,10S,13S,14S,17S)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 126969034
17-hydroxy-10,13-dimethyl-6-phenyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 77405780
[(6S,10R,13S,17S)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-methoxy-5-sulfamoylbenzoate
CID 11642069
(1S,5S,7R,8R,9S,10R,13S,14S,17S)-1,7,13-trimethyl-17-triphenylsilyloxy-10-(triphenylsilyloxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 22801530
(8R,9R,10S,13S,14S)-17-(1-ethoxycyclohexyl)oxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57079054

Frequently Asked Questions

What is the IUPAC name of (6S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 22797457) is (6S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O[Si](c4ccccc4)(c4ccccc4)c4ccccc4)CC[C@@H]23)[C@@]2(CO)CCC(=O)C=C12.
What is the InChIKey of (6S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is AGDXJHFRTDFEGK-HWYDHLEISA-N. The full InChI is InChI=1S/C38H44O3Si/c1-27-24-32-33-18-19-36(37(33,2)22-21-34(32)38(26-39)23-20-28(40)25-35(27)38)41-42(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-17,25,27,32-34,36,39H,18-24,26H2,1-2H3/t27-,32-,33-,34-,36-,37-,38-/m0/s1.
What are the key properties of (6S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(6S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 576.85 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 22797457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).