tert-butyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane

C33H60OSi — CID 11049381

IUPACtert-butyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H60OSi/c1-23(2)12-11-13-24(3)28-16-17-29-27-15-14-25-22-26(34-35(9,10)31(4,5)6)18-20-32(25,7)30(27)19-21-33(28,29)8/h14,23-24,26-30H,11-13,15-22H2,1-10H3/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1
InChIKeyCXIGRSVIJKSIQL-FLFWOSPYSA-N
MW500.93 g/mol
LogP10.42
Rot. Bonds7

About tert-butyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane

tert-butyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane (PubChem CID 11049381) has the molecular formula C33H60OSi and a molecular weight of 500.93 g/mol. Its IUPAC name is tert-butyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
PubChem CID11049381
Molecular FormulaC33H60OSi
Molecular Weight500.93 g/mol
Exact Mass500.44
IUPAC Nametert-butyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H60OSi/c1-23(2)12-11-13-24(3)28-16-17-29-27-15-14-25-22-26(34-35(9,10)31(4,5)6)18-20-32(25,7)30(27)19-21-33(28,29)8/h14,23-24,26-30H,11-13,15-22H2,1-10H3/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1
InChIKeyCXIGRSVIJKSIQL-FLFWOSPYSA-N
XLogP10.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.93
LogP ≤ 510.42
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 tert-butyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane (CID 11049381) is tert-butyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of tert-butyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
The InChIKey is CXIGRSVIJKSIQL-FLFWOSPYSA-N. The full InChI is InChI=1S/C33H60OSi/c1-23(2)12-11-13-24(3)28-16-17-29-27-15-14-25-22-26(34-35(9,10)31(4,5)6)18-20-32(25,7)30(27)19-21-33(28,29)8/h14,23-24,26-30H,11-13,15-22H2,1-10H3/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1.
What are the key properties of tert-butyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
tert-butyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane has a molecular weight of 500.93 g/mol, XLogP of 10.42, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane is sourced from PubChem (CID 11049381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).