(8R,9S,13S,14S)-13-methyl-15-trimethylsilyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C21H32O2Si — CID 149435351

IUPAC(8R,9S,13S,14S)-13-methyl-15-trimethylsilyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C([Si](C)(C)C)CC2O
InChIInChI=1S/C21H32O2Si/c1-21-10-9-16-15-8-6-14(22)11-13(15)5-7-17(16)20(21)18(12-19(21)23)24(2,3)4/h6,8,11,16-20,22-23H,5,7,9-10,12H2,1-4H3/t16-,17-,18?,19?,20-,21-/m1/s1
InChIKeyMUSVAZJPJVRWFE-XXGIBWSHSA-N
MW344.57 g/mol
LogP4.93
Rot. Bonds1

About (8R,9S,13S,14S)-13-methyl-15-trimethylsilyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S)-13-methyl-15-trimethylsilyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 149435351) has the molecular formula C21H32O2Si and a molecular weight of 344.57 g/mol. Its IUPAC name is (8R,9S,13S,14S)-13-methyl-15-trimethylsilyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S)-13-methyl-15-trimethylsilyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID149435351
Molecular FormulaC21H32O2Si
Molecular Weight344.57 g/mol
Exact Mass344.22
IUPAC Name(8R,9S,13S,14S)-13-methyl-15-trimethylsilyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C([Si](C)(C)C)CC2O
InChIInChI=1S/C21H32O2Si/c1-21-10-9-16-15-8-6-14(22)11-13(15)5-7-17(16)20(21)18(12-19(21)23)24(2,3)4/h6,8,11,16-20,22-23H,5,7,9-10,12H2,1-4H3/t16-,17-,18?,19?,20-,21-/m1/s1
InChIKeyMUSVAZJPJVRWFE-XXGIBWSHSA-N
XLogP4.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S)-13-methyl-15-trimethylsilyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8R,9S,13S,14S)-15-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 148549783
(8R,9S,13S,14S,15S,16S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 175675620
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 66850379
(8R,9S,13S,14S,15R,17S)-13-methyl-15-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 21076461
16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54569009
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 5317223
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-13-methyl-15-trimethylsilyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S)-13-methyl-15-trimethylsilyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 149435351) is (8R,9S,13S,14S)-13-methyl-15-trimethylsilyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S)-13-methyl-15-trimethylsilyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S)-13-methyl-15-trimethylsilyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C([Si](C)(C)C)CC2O.
What is the InChIKey of (8R,9S,13S,14S)-13-methyl-15-trimethylsilyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is MUSVAZJPJVRWFE-XXGIBWSHSA-N. The full InChI is InChI=1S/C21H32O2Si/c1-21-10-9-16-15-8-6-14(22)11-13(15)5-7-17(16)20(21)18(12-19(21)23)24(2,3)4/h6,8,11,16-20,22-23H,5,7,9-10,12H2,1-4H3/t16-,17-,18?,19?,20-,21-/m1/s1.
What are the key properties of (8R,9S,13S,14S)-13-methyl-15-trimethylsilyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S)-13-methyl-15-trimethylsilyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 344.57 g/mol, XLogP of 4.93, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-13-methyl-15-trimethylsilyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 149435351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).