(3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C25H44O2Si — CID 22211869

IUPAC(3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C25H44O2Si/c1-23(2,3)28(6,7)27-18-12-14-24(4)17(16-18)8-9-19-20-10-11-22(26)25(20,5)15-13-21(19)24/h17-21H,8-16H2,1-7H3/t17-,18+,19-,20-,21-,24-,25-/m0/s1
InChIKeyUGWVQACEZWDYMD-ZHVUVNKMSA-N
MW404.71 g/mol
LogP6.99
Rot. Bonds2

About (3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 22211869) has the molecular formula C25H44O2Si and a molecular weight of 404.71 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID22211869
Molecular FormulaC25H44O2Si
Molecular Weight404.71 g/mol
Exact Mass404.31
IUPAC Name(3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C25H44O2Si/c1-23(2,3)28(6,7)27-18-12-14-24(4)17(16-18)8-9-19-20-10-11-22(26)25(20,5)15-13-21(19)24/h17-21H,8-16H2,1-7H3/t17-,18+,19-,20-,21-,24-,25-/m0/s1
InChIKeyUGWVQACEZWDYMD-ZHVUVNKMSA-N
XLogP6.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.71
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)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 22211869) is (3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is UGWVQACEZWDYMD-ZHVUVNKMSA-N. The full InChI is InChI=1S/C25H44O2Si/c1-23(2,3)28(6,7)27-18-12-14-24(4)17(16-18)8-9-19-20-10-11-22(26)25(20,5)15-13-21(19)24/h17-21H,8-16H2,1-7H3/t17-,18+,19-,20-,21-,24-,25-/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 404.71 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 22211869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).