tert-butyl-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(Z)-4-phenylbut-1-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane

C43H72OSi — CID 134849416

IUPACtert-butyl-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(Z)-4-phenylbut-1-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](/C=C\CCc4ccccc4)[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C43H72OSi/c1-31(2)17-16-18-32(3)37-23-24-38-36-29-34(22-15-14-21-33-19-12-11-13-20-33)40-30-35(44-45(9,10)41(4,5)6)25-27-43(40,8)39(36)26-28-42(37,38)7/h11-13,15,19-20,22,31-32,34-40H,14,16-18,21,23-30H2,1-10H3/b22-15-/t32-,34+,35+,36+,37-,38+,39+,40-,42-,43-/m1/s1
InChIKeyMHHITEVLQDYRCQ-ZLPPYCBJSA-N
MW633.13 g/mol
LogP12.91
Rot. Bonds11

About tert-butyl-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(Z)-4-phenylbut-1-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane

tert-butyl-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(Z)-4-phenylbut-1-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane (PubChem CID 134849416) has the molecular formula C43H72OSi and a molecular weight of 633.13 g/mol. Its IUPAC name is tert-butyl-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(Z)-4-phenylbut-1-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(Z)-4-phenylbut-1-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
PubChem CID134849416
Molecular FormulaC43H72OSi
Molecular Weight633.13 g/mol
Exact Mass632.54
IUPAC Nametert-butyl-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(Z)-4-phenylbut-1-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](/C=C\CCc4ccccc4)[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C43H72OSi/c1-31(2)17-16-18-32(3)37-23-24-38-36-29-34(22-15-14-21-33-19-12-11-13-20-33)40-30-35(44-45(9,10)41(4,5)6)25-27-43(40,8)39(36)26-28-42(37,38)7/h11-13,15,19-20,22,31-32,34-40H,14,16-18,21,23-30H2,1-10H3/b22-15-/t32-,34+,35+,36+,37-,38+,39+,40-,42-,43-/m1/s1
InChIKeyMHHITEVLQDYRCQ-ZLPPYCBJSA-N
XLogP12.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.13
LogP ≤ 512.91
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,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(Z)-4-phenylbut-1-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane with MolForge

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Related Compounds

CID 11773714
CID 11773714
CID 42634672
CID 42634672
CID 67882829
CID 67882829
CID 25068278
CID 25068278
CID 67882817
CID 67882817
CID 67882818
CID 67882818
CID 67882843
CID 67882843
CID 10051542
CID 10051542
CID 24868319
CID 24868319
CID 44332148
CID 44332148
CID 44332180
CID 44332180
CID 44332205
CID 44332205

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(Z)-4-phenylbut-1-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(Z)-4-phenylbut-1-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane (CID 134849416) is tert-butyl-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(Z)-4-phenylbut-1-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(Z)-4-phenylbut-1-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(Z)-4-phenylbut-1-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](/C=C\CCc4ccccc4)[C@H]4C[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,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(Z)-4-phenylbut-1-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
The InChIKey is MHHITEVLQDYRCQ-ZLPPYCBJSA-N. The full InChI is InChI=1S/C43H72OSi/c1-31(2)17-16-18-32(3)37-23-24-38-36-29-34(22-15-14-21-33-19-12-11-13-20-33)40-30-35(44-45(9,10)41(4,5)6)25-27-43(40,8)39(36)26-28-42(37,38)7/h11-13,15,19-20,22,31-32,34-40H,14,16-18,21,23-30H2,1-10H3/b22-15-/t32-,34+,35+,36+,37-,38+,39+,40-,42-,43-/m1/s1.
What are the key properties of tert-butyl-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(Z)-4-phenylbut-1-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
tert-butyl-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(Z)-4-phenylbut-1-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane has a molecular weight of 633.13 g/mol, XLogP of 12.91, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(Z)-4-phenylbut-1-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane is sourced from PubChem (CID 134849416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).