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

C25H41FO2Si — CID 10310013

IUPAC(7R,8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-fluoro-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2[C@@H]1[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C[C@@H]2F
InChIInChI=1S/C25H41FO2Si/c1-15-12-16-13-17(27)8-9-18(16)23-20(26)14-25(5)19(22(15)23)10-11-21(25)28-29(6,7)24(2,3)4/h13,15,18-23H,8-12,14H2,1-7H3/t15-,18+,19+,20+,21+,22+,23+,25+/m1/s1
InChIKeyTXCMDVYQHBZQTI-DTSYYUKZSA-N
MW420.69 g/mol
LogP6.71
Rot. Bonds2

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

(7R,8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-fluoro-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 10310013) has the molecular formula C25H41FO2Si and a molecular weight of 420.69 g/mol. Its IUPAC name is (7R,8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-fluoro-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7R,8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-fluoro-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID10310013
Molecular FormulaC25H41FO2Si
Molecular Weight420.69 g/mol
Exact Mass420.29
IUPAC Name(7R,8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-fluoro-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2[C@@H]1[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C[C@@H]2F
InChIInChI=1S/C25H41FO2Si/c1-15-12-16-13-17(27)8-9-18(16)23-20(26)14-25(5)19(22(15)23)10-11-21(25)28-29(6,7)24(2,3)4/h13,15,18-23H,8-12,14H2,1-7H3/t15-,18+,19+,20+,21+,22+,23+,25+/m1/s1
InChIKeyTXCMDVYQHBZQTI-DTSYYUKZSA-N
XLogP6.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.69
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (7R,8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-fluoro-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (7R,8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-fluoro-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 10310013) is (7R,8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-fluoro-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7R,8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-fluoro-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7R,8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-fluoro-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2[C@@H]1[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C[C@@H]2F.
What is the InChIKey of (7R,8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-fluoro-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is TXCMDVYQHBZQTI-DTSYYUKZSA-N. The full InChI is InChI=1S/C25H41FO2Si/c1-15-12-16-13-17(27)8-9-18(16)23-20(26)14-25(5)19(22(15)23)10-11-21(25)28-29(6,7)24(2,3)4/h13,15,18-23H,8-12,14H2,1-7H3/t15-,18+,19+,20+,21+,22+,23+,25+/m1/s1.
What are the key properties of (7R,8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-fluoro-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(7R,8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-fluoro-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 420.69 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-fluoro-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10310013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).