methyl 4-[(2S,3S,5S,6R,7R,10S,13R,17S)-6-ethyl-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate

C26H43FO4 — CID 166768153

IUPACmethyl 4-[(2S,3S,5S,6R,7R,10S,13R,17S)-6-ethyl-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
SMILESCC[C@H]1C(O)C2C3CC[C@H](CCCC(=O)OC)[C@@]3(C)CCC2[C@@]2(C)C[C@H](F)[C@@H](O)C[C@@H]12
InChIInChI=1S/C26H43FO4/c1-5-16-19-13-21(28)20(27)14-26(19,3)18-11-12-25(2)15(7-6-8-22(29)31-4)9-10-17(25)23(18)24(16)30/h15-21,23-24,28,30H,5-14H2,1-4H3/t15-,16+,17?,18?,19-,20-,21-,23?,24?,25+,26+/m0/s1
InChIKeyGGYPGSAGWXALMS-IQCBKMCKSA-N
MW438.62 g/mol
LogP4.90
Rot. Bonds5

About methyl 4-[(2S,3S,5S,6R,7R,10S,13R,17S)-6-ethyl-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate

methyl 4-[(2S,3S,5S,6R,7R,10S,13R,17S)-6-ethyl-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (PubChem CID 166768153) has the molecular formula C26H43FO4 and a molecular weight of 438.62 g/mol. Its IUPAC name is methyl 4-[(2S,3S,5S,6R,7R,10S,13R,17S)-6-ethyl-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2S,3S,5S,6R,7R,10S,13R,17S)-6-ethyl-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
PubChem CID166768153
Molecular FormulaC26H43FO4
Molecular Weight438.62 g/mol
Exact Mass438.31
IUPAC Namemethyl 4-[(2S,3S,5S,6R,7R,10S,13R,17S)-6-ethyl-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
SMILESCC[C@H]1C(O)C2C3CC[C@H](CCCC(=O)OC)[C@@]3(C)CCC2[C@@]2(C)C[C@H](F)[C@@H](O)C[C@@H]12
InChIInChI=1S/C26H43FO4/c1-5-16-19-13-21(28)20(27)14-26(19,3)18-11-12-25(2)15(7-6-8-22(29)31-4)9-10-17(25)23(18)24(16)30/h15-21,23-24,28,30H,5-14H2,1-4H3/t15-,16+,17?,18?,19-,20-,21-,23?,24?,25+,26+/m0/s1
InChIKeyGGYPGSAGWXALMS-IQCBKMCKSA-N
XLogP4.90
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(2S,3S,5S,6R,7R,10S,13R,17S)-6-ethyl-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate with MolForge

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Related Compounds

methyl (4R)-4-[(2S,3S,5S,6R,7R,10S,13R,17R)-6-ethyl-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 146334682
methyl 4-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxycarbonylamino]butanoate
CID 146221203
ethyl 2-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxycarbonylamino]acetate
CID 146221120
4-(6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid
CID 155133409
3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N-cyclohexylcarbamate
CID 146221151
methyl 4-(7-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)butanoate
CID 129255905
3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N-(trifluoromethylsulfonyl)carbamate
CID 146221186
methyl 4-(2-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate
CID 153399304
3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N-(2-cyclopropylethyl)carbamate
CID 146221195
methyl (4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 142450697
methyl (4R)-4-[(3R,6R,7R,10S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 121374023
methyl (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11102134

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3S,5S,6R,7R,10S,13R,17S)-6-ethyl-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?
The IUPAC name of methyl 4-[(2S,3S,5S,6R,7R,10S,13R,17S)-6-ethyl-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (CID 166768153) is methyl 4-[(2S,3S,5S,6R,7R,10S,13R,17S)-6-ethyl-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.
What is the SMILES notation for methyl 4-[(2S,3S,5S,6R,7R,10S,13R,17S)-6-ethyl-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?
The canonical SMILES for methyl 4-[(2S,3S,5S,6R,7R,10S,13R,17S)-6-ethyl-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate is CC[C@H]1C(O)C2C3CC[C@H](CCCC(=O)OC)[C@@]3(C)CCC2[C@@]2(C)C[C@H](F)[C@@H](O)C[C@@H]12.
What is the InChIKey of methyl 4-[(2S,3S,5S,6R,7R,10S,13R,17S)-6-ethyl-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?
The InChIKey is GGYPGSAGWXALMS-IQCBKMCKSA-N. The full InChI is InChI=1S/C26H43FO4/c1-5-16-19-13-21(28)20(27)14-26(19,3)18-11-12-25(2)15(7-6-8-22(29)31-4)9-10-17(25)23(18)24(16)30/h15-21,23-24,28,30H,5-14H2,1-4H3/t15-,16+,17?,18?,19-,20-,21-,23?,24?,25+,26+/m0/s1.
What are the key properties of methyl 4-[(2S,3S,5S,6R,7R,10S,13R,17S)-6-ethyl-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?
methyl 4-[(2S,3S,5S,6R,7R,10S,13R,17S)-6-ethyl-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate has a molecular weight of 438.62 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,3S,5S,6R,7R,10S,13R,17S)-6-ethyl-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate is sourced from PubChem (CID 166768153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).