(2R,10S,13R,14R,17R)-17-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-5-en-2-yl]-2-fluoro-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C36H61FO2Si — CID 155648424

IUPAC(2R,10S,13R,14R,17R)-17-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-5-en-2-yl]-2-fluoro-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)=CCC(O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](F)C(=O)C(C)(C)C1CC3
InChIInChI=1S/C36H61FO2Si/c1-23(2)14-16-29(39-40(12,13)32(4,5)6)24(3)25-18-20-36(11)27-15-17-30-33(7,8)31(38)28(37)22-34(30,9)26(27)19-21-35(25,36)10/h14,24-25,28-30H,15-22H2,1-13H3/t24-,25+,28+,29?,30?,34+,35+,36-/m0/s1
InChIKeyQTDJUUDIOKTNDD-UPOZKVHQSA-N
MW572.97 g/mol
LogP10.64
Rot. Bonds6

About (2R,10S,13R,14R,17R)-17-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-5-en-2-yl]-2-fluoro-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(2R,10S,13R,14R,17R)-17-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-5-en-2-yl]-2-fluoro-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 155648424) has the molecular formula C36H61FO2Si and a molecular weight of 572.97 g/mol. Its IUPAC name is (2R,10S,13R,14R,17R)-17-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-5-en-2-yl]-2-fluoro-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(2R,10S,13R,14R,17R)-17-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-5-en-2-yl]-2-fluoro-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID155648424
Molecular FormulaC36H61FO2Si
Molecular Weight572.97 g/mol
Exact Mass572.44
IUPAC Name(2R,10S,13R,14R,17R)-17-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-5-en-2-yl]-2-fluoro-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)=CCC(O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](F)C(=O)C(C)(C)C1CC3
InChIInChI=1S/C36H61FO2Si/c1-23(2)14-16-29(39-40(12,13)32(4,5)6)24(3)25-18-20-36(11)27-15-17-30-33(7,8)31(38)28(37)22-34(30,9)26(27)19-21-35(25,36)10/h14,24-25,28-30H,15-22H2,1-13H3/t24-,25+,28+,29?,30?,34+,35+,36-/m0/s1
InChIKeyQTDJUUDIOKTNDD-UPOZKVHQSA-N
XLogP10.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.97
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,10S,13R,14R,17R)-17-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-5-en-2-yl]-2-fluoro-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,10S,13R,14R,17R)-17-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-5-en-2-yl]-2-fluoro-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (2R,10S,13R,14R,17R)-17-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-5-en-2-yl]-2-fluoro-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 155648424) is (2R,10S,13R,14R,17R)-17-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-5-en-2-yl]-2-fluoro-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (2R,10S,13R,14R,17R)-17-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-5-en-2-yl]-2-fluoro-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (2R,10S,13R,14R,17R)-17-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-5-en-2-yl]-2-fluoro-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC(C)=CCC(O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](F)C(=O)C(C)(C)C1CC3.
What is the InChIKey of (2R,10S,13R,14R,17R)-17-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-5-en-2-yl]-2-fluoro-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is QTDJUUDIOKTNDD-UPOZKVHQSA-N. The full InChI is InChI=1S/C36H61FO2Si/c1-23(2)14-16-29(39-40(12,13)32(4,5)6)24(3)25-18-20-36(11)27-15-17-30-33(7,8)31(38)28(37)22-34(30,9)26(27)19-21-35(25,36)10/h14,24-25,28-30H,15-22H2,1-13H3/t24-,25+,28+,29?,30?,34+,35+,36-/m0/s1.
What are the key properties of (2R,10S,13R,14R,17R)-17-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-5-en-2-yl]-2-fluoro-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(2R,10S,13R,14R,17R)-17-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-5-en-2-yl]-2-fluoro-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 572.97 g/mol, XLogP of 10.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10S,13R,14R,17R)-17-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-5-en-2-yl]-2-fluoro-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 155648424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).