[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] octadecanoate

C40H72O3Si — CID 102286392

IUPAC[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C40H72O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-38(41)42-37-26-25-35-34-24-23-32-31-33(43-44(4,5)6)27-29-39(32,2)36(34)28-30-40(35,37)3/h27,32,34-37H,7-26,28-31H2,1-6H3/t32-,34-,35-,36-,37+,39-,40-/m0/s1
InChIKeyXSPXFOAACFAHIU-OINMJOLNSA-N
MW629.10 g/mol
LogP12.55
Rot. Bonds19

About [(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] octadecanoate

[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] octadecanoate (PubChem CID 102286392) has the molecular formula C40H72O3Si and a molecular weight of 629.10 g/mol. Its IUPAC name is [(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] octadecanoate.

Molecular Properties

Compound Name[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] octadecanoate
PubChem CID102286392
Molecular FormulaC40H72O3Si
Molecular Weight629.10 g/mol
Exact Mass628.53
IUPAC Name[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C40H72O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-38(41)42-37-26-25-35-34-24-23-32-31-33(43-44(4,5)6)27-29-39(32,2)36(34)28-30-40(35,37)3/h27,32,34-37H,7-26,28-31H2,1-6H3/t32-,34-,35-,36-,37+,39-,40-/m0/s1
InChIKeyXSPXFOAACFAHIU-OINMJOLNSA-N
XLogP12.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.10
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] octadecanoate with MolForge

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Related Compounds

[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] octadecanoate
CID 6428259
[(5R,10S,13S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] tetradecanoate
CID 6428270
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate
CID 10205571
[(8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 118646122
[(5S,8S,9R,10S,13S,14R,17R)-3-ethyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124768861
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] decanoate
CID 124920004
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] tridecanoate
CID 145026261
[(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate
CID 167130991
(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) heptanoate
CID 5409
(10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanoate
CID 53394661
[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 7099830
[(5S,8S,9R,10S,13S,14S,17R)-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 11871552

Frequently Asked Questions

What is the IUPAC name of [(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] octadecanoate?
The IUPAC name of [(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] octadecanoate (CID 102286392) is [(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] octadecanoate.
What is the SMILES notation for [(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] octadecanoate?
The canonical SMILES for [(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] octadecanoate?
The InChIKey is XSPXFOAACFAHIU-OINMJOLNSA-N. The full InChI is InChI=1S/C40H72O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-38(41)42-37-26-25-35-34-24-23-32-31-33(43-44(4,5)6)27-29-39(32,2)36(34)28-30-40(35,37)3/h27,32,34-37H,7-26,28-31H2,1-6H3/t32-,34-,35-,36-,37+,39-,40-/m0/s1.
What are the key properties of [(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] octadecanoate?
[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] octadecanoate has a molecular weight of 629.10 g/mol, XLogP of 12.55, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] octadecanoate is sourced from PubChem (CID 102286392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).