[(3R,5R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-phenylsilane

C30H44OSi — CID 100971777

IUPAC[(3R,5R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-phenylsilane
SMILESC=C1C[C@@H]2[C@H](CC[C@]3(C)/C(=C\C)CC[C@@H]23)[C@@]2(C)CC[C@@H](O[Si](C)(C)c3ccccc3)C[C@H]12
InChIInChI=1S/C30H44OSi/c1-7-22-13-14-26-25-19-21(2)28-20-23(31-32(5,6)24-11-9-8-10-12-24)15-17-30(28,4)27(25)16-18-29(22,26)3/h7-12,23,25-28H,2,13-20H2,1,3-6H3/b22-7-/t23-,25+,26+,27+,28-,29-,30-/m1/s1
InChIKeyRLMMWAXHXBCFJR-BQSWFXOUSA-N
MW448.77 g/mol
LogP7.64
Rot. Bonds3

About [(3R,5R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-phenylsilane

[(3R,5R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-phenylsilane (PubChem CID 100971777) has the molecular formula C30H44OSi and a molecular weight of 448.77 g/mol. Its IUPAC name is [(3R,5R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-phenylsilane.

Molecular Properties

Compound Name[(3R,5R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-phenylsilane
PubChem CID100971777
Molecular FormulaC30H44OSi
Molecular Weight448.77 g/mol
Exact Mass448.32
IUPAC Name[(3R,5R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-phenylsilane
SMILESC=C1C[C@@H]2[C@H](CC[C@]3(C)/C(=C\C)CC[C@@H]23)[C@@]2(C)CC[C@@H](O[Si](C)(C)c3ccccc3)C[C@H]12
InChIInChI=1S/C30H44OSi/c1-7-22-13-14-26-25-19-21(2)28-20-23(31-32(5,6)24-11-9-8-10-12-24)15-17-30(28,4)27(25)16-18-29(22,26)3/h7-12,23,25-28H,2,13-20H2,1,3-6H3/b22-7-/t23-,25+,26+,27+,28-,29-,30-/m1/s1
InChIKeyRLMMWAXHXBCFJR-BQSWFXOUSA-N
XLogP7.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.77
LogP ≤ 57.64
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,5R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-phenylsilane with MolForge

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Related Compounds

3-[dimethyl(phenyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 631423
(3R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 58711008
[(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-dimethyl-phenylsilane
CID 11398283
(3R,5S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
CID 6912330
(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
CID 134145447
tert-butyl-[[(1S,3R,8S,9S,10R,13S,14S,17Z)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 15177949
(3S,5R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11507738
3-hydroxy-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 72988485
[(5S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45043881
[(3S,5R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566192
[(3R,5R,8R,9S,10S,13S,14S)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 176732186
[(3R,5S,8R,9S,10S,13S,14R,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125027812

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-phenylsilane?
The IUPAC name of [(3R,5R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-phenylsilane (CID 100971777) is [(3R,5R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-phenylsilane.
What is the SMILES notation for [(3R,5R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-phenylsilane?
The canonical SMILES for [(3R,5R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-phenylsilane is C=C1C[C@@H]2[C@H](CC[C@]3(C)/C(=C\C)CC[C@@H]23)[C@@]2(C)CC[C@@H](O[Si](C)(C)c3ccccc3)C[C@H]12.
What is the InChIKey of [(3R,5R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-phenylsilane?
The InChIKey is RLMMWAXHXBCFJR-BQSWFXOUSA-N. The full InChI is InChI=1S/C30H44OSi/c1-7-22-13-14-26-25-19-21(2)28-20-23(31-32(5,6)24-11-9-8-10-12-24)15-17-30(28,4)27(25)16-18-29(22,26)3/h7-12,23,25-28H,2,13-20H2,1,3-6H3/b22-7-/t23-,25+,26+,27+,28-,29-,30-/m1/s1.
What are the key properties of [(3R,5R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-phenylsilane?
[(3R,5R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-phenylsilane has a molecular weight of 448.77 g/mol, XLogP of 7.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-phenylsilane is sourced from PubChem (CID 100971777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).