[(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane

C31H50OSi — CID 20831029

IUPAC[(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
SMILESC=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4CC(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C31H50OSi/c1-21(2)22(3)10-11-23(4)27-14-15-28-26-13-12-24-20-25(32-33(7,8)9)16-18-30(24,5)29(26)17-19-31(27,28)6/h10-13,21,23,25,27-29H,3,14-20H2,1-2,4-9H3/b11-10+/t23-,25?,27-,28+,29+,30+,31-/m1/s1
InChIKeyGNIWMAVRDVBRAL-XSAZGTITSA-N
MW466.83 g/mol
LogP9.11
Rot. Bonds6

About [(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane

[(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane (PubChem CID 20831029) has the molecular formula C31H50OSi and a molecular weight of 466.83 g/mol. Its IUPAC name is [(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
PubChem CID20831029
Molecular FormulaC31H50OSi
Molecular Weight466.83 g/mol
Exact Mass466.36
IUPAC Name[(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
SMILESC=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4CC(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C31H50OSi/c1-21(2)22(3)10-11-23(4)27-14-15-28-26-13-12-24-20-25(32-33(7,8)9)16-18-30(24,5)29(26)17-19-31(27,28)6/h10-13,21,23,25,27-29H,3,14-20H2,1-2,4-9H3/b11-10+/t23-,25?,27-,28+,29+,30+,31-/m1/s1
InChIKeyGNIWMAVRDVBRAL-XSAZGTITSA-N
XLogP9.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.83
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane?
The IUPAC name of [(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane (CID 20831029) is [(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane.
What is the SMILES notation for [(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane?
The canonical SMILES for [(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane is C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4CC(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.
What is the InChIKey of [(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane?
The InChIKey is GNIWMAVRDVBRAL-XSAZGTITSA-N. The full InChI is InChI=1S/C31H50OSi/c1-21(2)22(3)10-11-23(4)27-14-15-28-26-13-12-24-20-25(32-33(7,8)9)16-18-30(24,5)29(26)17-19-31(27,28)6/h10-13,21,23,25,27-29H,3,14-20H2,1-2,4-9H3/b11-10+/t23-,25?,27-,28+,29+,30+,31-/m1/s1.
What are the key properties of [(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane?
[(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane has a molecular weight of 466.83 g/mol, XLogP of 9.11, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane is sourced from PubChem (CID 20831029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).