[(3S,8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-17-[(1S)-1-trimethylsilyloxyethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane

C33H66O4Si4 — CID 22214180

IUPAC[(3S,8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-17-[(1S)-1-trimethylsilyloxyethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
SMILESC[C@H](O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@@]21C
InChIInChI=1S/C33H66O4Si4/c1-24(34-38(4,5)6)33(37-41(13,14)15)21-19-28-27-17-16-25-22-26(35-39(7,8)9)18-20-31(25,2)30(27)29(23-32(28,33)3)36-40(10,11)12/h16,24,26-30H,17-23H2,1-15H3/t24-,26-,27-,28-,29-,30+,31-,32-,33-/m0/s1
InChIKeyZPKBWPCCCWLCCJ-JOAQEUKASA-N
MW639.23 g/mol
LogP9.83
Rot. Bonds9

About [(3S,8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-17-[(1S)-1-trimethylsilyloxyethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane

[(3S,8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-17-[(1S)-1-trimethylsilyloxyethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane (PubChem CID 22214180) has the molecular formula C33H66O4Si4 and a molecular weight of 639.23 g/mol. Its IUPAC name is [(3S,8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-17-[(1S)-1-trimethylsilyloxyethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(3S,8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-17-[(1S)-1-trimethylsilyloxyethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
PubChem CID22214180
Molecular FormulaC33H66O4Si4
Molecular Weight639.23 g/mol
Exact Mass638.40
IUPAC Name[(3S,8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-17-[(1S)-1-trimethylsilyloxyethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
SMILESC[C@H](O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@@]21C
InChIInChI=1S/C33H66O4Si4/c1-24(34-38(4,5)6)33(37-41(13,14)15)21-19-28-27-17-16-25-22-26(35-39(7,8)9)18-20-31(25,2)30(27)29(23-32(28,33)3)36-40(10,11)12/h16,24,26-30H,17-23H2,1-15H3/t24-,26-,27-,28-,29-,30+,31-,32-,33-/m0/s1
InChIKeyZPKBWPCCCWLCCJ-JOAQEUKASA-N
XLogP9.83
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.23
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-17-[(1S)-1-trimethylsilyloxyethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane with MolForge

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Related Compounds

[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-17-(1-trimethylsilyloxyethyl)-1,2,3,4,7,8,9,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 57373132
1-[10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol
CID 634803
(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-17-(1-trimethylsilyloxyethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 91738711
trimethyl-[[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-trimethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]silane
CID 22214247
1-[(3S,13S,15R)-10,13-dimethyl-3,15,17-tris(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxyethanimine
CID 91752019
10,13-dimethyl-3,16-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 526066
1-[(10S,13S,17R)-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane
CID 91749382
(Z,8S,9S,10R,11S,13S,14S,17R)-17-[(1R)-1,2-bis(trimethylsilyloxy)ethyl]-N-methoxy-10,13-dimethyl-11,17-bis(trimethylsilyloxy)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-imine
CID 20845434
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-trimethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 14151140
[(10R,13S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 91749391
[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-17-[1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 91696849
[(1S)-1-[(3R,5R,10S,13S,17R)-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-trimethylsilane
CID 91749644

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-17-[(1S)-1-trimethylsilyloxyethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane?
The IUPAC name of [(3S,8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-17-[(1S)-1-trimethylsilyloxyethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane (CID 22214180) is [(3S,8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-17-[(1S)-1-trimethylsilyloxyethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane.
What is the SMILES notation for [(3S,8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-17-[(1S)-1-trimethylsilyloxyethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane?
The canonical SMILES for [(3S,8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-17-[(1S)-1-trimethylsilyloxyethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane is C[C@H](O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@@]21C.
What is the InChIKey of [(3S,8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-17-[(1S)-1-trimethylsilyloxyethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane?
The InChIKey is ZPKBWPCCCWLCCJ-JOAQEUKASA-N. The full InChI is InChI=1S/C33H66O4Si4/c1-24(34-38(4,5)6)33(37-41(13,14)15)21-19-28-27-17-16-25-22-26(35-39(7,8)9)18-20-31(25,2)30(27)29(23-32(28,33)3)36-40(10,11)12/h16,24,26-30H,17-23H2,1-15H3/t24-,26-,27-,28-,29-,30+,31-,32-,33-/m0/s1.
What are the key properties of [(3S,8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-17-[(1S)-1-trimethylsilyloxyethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane?
[(3S,8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-17-[(1S)-1-trimethylsilyloxyethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane has a molecular weight of 639.23 g/mol, XLogP of 9.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-17-[(1S)-1-trimethylsilyloxyethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane is sourced from PubChem (CID 22214180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).