[(3R,5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane

C22H38OSi — CID 6427201

IUPAC[(3R,5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
SMILESC[C@@]12C=CCC1C1CC[C@H]3C[C@H](O[Si](C)(C)C)CC[C@]3(C)C1CC2
InChIInChI=1S/C22H38OSi/c1-21-12-6-7-19(21)18-9-8-16-15-17(23-24(3,4)5)10-14-22(16,2)20(18)11-13-21/h6,12,16-20H,7-11,13-15H2,1-5H3/t16-,17+,18?,19?,20?,21-,22-/m0/s1
InChIKeyHUNGYZOAGOETMS-PAQQDWPGSA-N
MW346.63 g/mol
LogP6.42
Rot. Bonds2

About [(3R,5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane

[(3R,5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane (PubChem CID 6427201) has the molecular formula C22H38OSi and a molecular weight of 346.63 g/mol. Its IUPAC name is [(3R,5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(3R,5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
PubChem CID6427201
Molecular FormulaC22H38OSi
Molecular Weight346.63 g/mol
Exact Mass346.27
IUPAC Name[(3R,5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
SMILESC[C@@]12C=CCC1C1CC[C@H]3C[C@H](O[Si](C)(C)C)CC[C@]3(C)C1CC2
InChIInChI=1S/C22H38OSi/c1-21-12-6-7-19(21)18-9-8-16-15-17(23-24(3,4)5)10-14-22(16,2)20(18)11-13-21/h6,12,16-20H,7-11,13-15H2,1-5H3/t16-,17+,18?,19?,20?,21-,22-/m0/s1
InChIKeyHUNGYZOAGOETMS-PAQQDWPGSA-N
XLogP6.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.63
LogP ≤ 56.42
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 [(3R,5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane with MolForge

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Related Compounds

Androstenol
CID 101989
17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 4692763
5 Alpha-androst-16-en-3 beta-ol
CID 151449
Cholest-5-ene, 3-((trimethylsilyl)oxy)-, (3beta)-
CID 102173
Androst-16-en-3-ol
CID 556492
[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-trimethylsilyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy-trimethylsilane
CID 162943944
(3R,5S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44361940
(3S,5S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44361969
(3S,5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 12071383
4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 85086993
[(3R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy-trimethylsilane
CID 162900555
[(3R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy-trimethylsilane
CID 162936653

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane?
The IUPAC name of [(3R,5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane (CID 6427201) is [(3R,5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane.
What is the SMILES notation for [(3R,5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane?
The canonical SMILES for [(3R,5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane is C[C@@]12C=CCC1C1CC[C@H]3C[C@H](O[Si](C)(C)C)CC[C@]3(C)C1CC2.
What is the InChIKey of [(3R,5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane?
The InChIKey is HUNGYZOAGOETMS-PAQQDWPGSA-N. The full InChI is InChI=1S/C22H38OSi/c1-21-12-6-7-19(21)18-9-8-16-15-17(23-24(3,4)5)10-14-22(16,2)20(18)11-13-21/h6,12,16-20H,7-11,13-15H2,1-5H3/t16-,17+,18?,19?,20?,21-,22-/m0/s1.
What are the key properties of [(3R,5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane?
[(3R,5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane has a molecular weight of 346.63 g/mol, XLogP of 6.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane is sourced from PubChem (CID 6427201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).