trimethyl-[[(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane

C31H56OSi — CID 91745675

IUPACtrimethyl-[[(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H56OSi/c1-21(2)11-10-12-22(3)25-15-16-27-24-13-14-26-23(4)29(32-33(7,8)9)18-20-31(26,6)28(24)17-19-30(25,27)5/h13,21-23,25-29H,10-12,14-20H2,1-9H3/t22-,23+,25-,26+,27+,28+,29+,30-,31+/m1/s1
InChIKeyHWAIJKPVMLXYBA-PVRBYZKOSA-N
MW472.87 g/mol
LogP9.49
Rot. Bonds7

About trimethyl-[[(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane

trimethyl-[[(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane (PubChem CID 91745675) has the molecular formula C31H56OSi and a molecular weight of 472.87 g/mol. Its IUPAC name is trimethyl-[[(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane.

Molecular Properties

Compound Nametrimethyl-[[(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane
PubChem CID91745675
Molecular FormulaC31H56OSi
Molecular Weight472.87 g/mol
Exact Mass472.41
IUPAC Nametrimethyl-[[(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H56OSi/c1-21(2)11-10-12-22(3)25-15-16-27-24-13-14-26-23(4)29(32-33(7,8)9)18-20-31(26,6)28(24)17-19-30(25,27)5/h13,21-23,25-29H,10-12,14-20H2,1-9H3/t22-,23+,25-,26+,27+,28+,29+,30-,31+/m1/s1
InChIKeyHWAIJKPVMLXYBA-PVRBYZKOSA-N
XLogP9.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.87
LogP ≤ 59.49
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 trimethyl-[[(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[[(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane?
The IUPAC name of trimethyl-[[(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane (CID 91745675) is trimethyl-[[(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane.
What is the SMILES notation for trimethyl-[[(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane?
The canonical SMILES for trimethyl-[[(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of trimethyl-[[(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane?
The InChIKey is HWAIJKPVMLXYBA-PVRBYZKOSA-N. The full InChI is InChI=1S/C31H56OSi/c1-21(2)11-10-12-22(3)25-15-16-27-24-13-14-26-23(4)29(32-33(7,8)9)18-20-31(26,6)28(24)17-19-30(25,27)5/h13,21-23,25-29H,10-12,14-20H2,1-9H3/t22-,23+,25-,26+,27+,28+,29+,30-,31+/m1/s1.
What are the key properties of trimethyl-[[(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane?
trimethyl-[[(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane has a molecular weight of 472.87 g/mol, XLogP of 9.49, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane is sourced from PubChem (CID 91745675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).