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

C31H54OSi — CID 91694858

IUPAC[(3S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
SMILESCC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CCC4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H54OSi/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/h10-11,13,21-25,27-29H,12,14-20H2,1-9H3/b11-10+/t22-,23-,24?,25+,27-,28+,29+,30+,31-/m1/s1
InChIKeyZXRQCPSIQBIRFY-ILOCJCGVSA-N
MW470.86 g/mol
LogP9.27
Rot. Bonds6

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

[(3S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane (PubChem CID 91694858) has the molecular formula C31H54OSi and a molecular weight of 470.86 g/mol. Its IUPAC name is [(3S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(3S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
PubChem CID91694858
Molecular FormulaC31H54OSi
Molecular Weight470.86 g/mol
Exact Mass470.39
IUPAC Name[(3S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
SMILESCC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CCC4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H54OSi/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/h10-11,13,21-25,27-29H,12,14-20H2,1-9H3/b11-10+/t22-,23-,24?,25+,27-,28+,29+,30+,31-/m1/s1
InChIKeyZXRQCPSIQBIRFY-ILOCJCGVSA-N
XLogP9.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.86
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane?
The IUPAC name of [(3S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane (CID 91694858) is [(3S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane.
What is the SMILES notation for [(3S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane?
The canonical SMILES for [(3S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane is CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CCC4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane?
The InChIKey is ZXRQCPSIQBIRFY-ILOCJCGVSA-N. The full InChI is InChI=1S/C31H54OSi/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/h10-11,13,21-25,27-29H,12,14-20H2,1-9H3/b11-10+/t22-,23-,24?,25+,27-,28+,29+,30+,31-/m1/s1.
What are the key properties of [(3S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane?
[(3S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane has a molecular weight of 470.86 g/mol, XLogP of 9.27, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane is sourced from PubChem (CID 91694858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).