methyl (4R)-4-[(4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C30H51FO4Si — CID 162468540

IUPACmethyl (4R)-4-[(4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC[C@H]1C(O[Si](C)(C)C)C2C3CCC([C@H](C)CCC(=O)OC)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)[C@H](F)[C@@H]12
InChIInChI=1S/C30H51FO4Si/c1-9-19-26-27(31)23(32)15-17-30(26,4)22-14-16-29(3)20(18(2)10-13-24(33)34-5)11-12-21(29)25(22)28(19)35-36(6,7)8/h18-22,25-28H,9-17H2,1-8H3/t18-,19-,20?,21?,22?,25?,26-,27+,28?,29-,30-/m1/s1
InChIKeyRNMVBXZOCVNLSX-TVOVIVRESA-N
MW522.82 g/mol
LogP7.22
Rot. Bonds7

About methyl (4R)-4-[(4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 162468540) has the molecular formula C30H51FO4Si and a molecular weight of 522.82 g/mol. Its IUPAC name is methyl (4R)-4-[(4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID162468540
Molecular FormulaC30H51FO4Si
Molecular Weight522.82 g/mol
Exact Mass522.35
IUPAC Namemethyl (4R)-4-[(4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC[C@H]1C(O[Si](C)(C)C)C2C3CCC([C@H](C)CCC(=O)OC)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)[C@H](F)[C@@H]12
InChIInChI=1S/C30H51FO4Si/c1-9-19-26-27(31)23(32)15-17-30(26,4)22-14-16-29(3)20(18(2)10-13-24(33)34-5)11-12-21(29)25(22)28(19)35-36(6,7)8/h18-22,25-28H,9-17H2,1-8H3/t18-,19-,20?,21?,22?,25?,26-,27+,28?,29-,30-/m1/s1
InChIKeyRNMVBXZOCVNLSX-TVOVIVRESA-N
XLogP7.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.82
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-[(4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 162468540) is methyl (4R)-4-[(4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is CC[C@H]1C(O[Si](C)(C)C)C2C3CCC([C@H](C)CCC(=O)OC)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)[C@H](F)[C@@H]12.
What is the InChIKey of methyl (4R)-4-[(4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is RNMVBXZOCVNLSX-TVOVIVRESA-N. The full InChI is InChI=1S/C30H51FO4Si/c1-9-19-26-27(31)23(32)15-17-30(26,4)22-14-16-29(3)20(18(2)10-13-24(33)34-5)11-12-21(29)25(22)28(19)35-36(6,7)8/h18-22,25-28H,9-17H2,1-8H3/t18-,19-,20?,21?,22?,25?,26-,27+,28?,29-,30-/m1/s1.
What are the key properties of methyl (4R)-4-[(4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 522.82 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 162468540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).