(4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C61H108F2O6Si2 — CID 158253986

IUPAC(4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC[C@H]1C(O[Si](C)(C)C)C2C3CCC([C@H](C)CCC(=O)O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](C)[C@H](F)[C@@H]12.CC[C@H]1C(O[Si](C)(C)C)C2C3CCC([C@H](C)CCC(=O)OC)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](C)[C@H](F)[C@@H]12
InChIInChI=1S/C31H55FO3Si.C30H53FO3Si/c1-10-21-27-28(32)20(3)15-17-31(27,5)24-16-18-30(4)22(19(2)11-14-25(33)34-6)12-13-23(30)26(24)29(21)35-36(7,8)9;1-9-20-26-27(31)19(3)14-16-30(26,5)23-15-17-29(4)21(18(2)10-13-24(32)33)11-12-22(29)25(23)28(20)34-35(6,7)8/h19-24,26-29H,10-18H2,1-9H3;18-23,25-28H,9-17H2,1-8H3,(H,32,33)/t19-,20-,21-,22?,23?,24?,26?,27-,28+,29?,30-,31-;18-,19-,20-,21?,22?,23?,25?,26-,27+,28?,29-,30-/m11/s1
InChIKeyGHBAWGKPHUYOCS-BHICCGSASA-N
MW1031.70 g/mol
LogP16.48
Rot. Bonds14

About (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

(4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 158253986) has the molecular formula C61H108F2O6Si2 and a molecular weight of 1031.70 g/mol. Its IUPAC name is (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Name(4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID158253986
Molecular FormulaC61H108F2O6Si2
Molecular Weight1031.70 g/mol
Exact Mass1030.77
IUPAC Name(4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC[C@H]1C(O[Si](C)(C)C)C2C3CCC([C@H](C)CCC(=O)O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](C)[C@H](F)[C@@H]12.CC[C@H]1C(O[Si](C)(C)C)C2C3CCC([C@H](C)CCC(=O)OC)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](C)[C@H](F)[C@@H]12
InChIInChI=1S/C31H55FO3Si.C30H53FO3Si/c1-10-21-27-28(32)20(3)15-17-31(27,5)24-16-18-30(4)22(19(2)11-14-25(33)34-6)12-13-23(30)26(24)29(21)35-36(7,8)9;1-9-20-26-27(31)19(3)14-16-30(26,5)23-15-17-29(4)21(18(2)10-13-24(32)33)11-12-22(29)25(23)28(20)34-35(6,7)8/h19-24,26-29H,10-18H2,1-9H3;18-23,25-28H,9-17H2,1-8H3,(H,32,33)/t19-,20-,21-,22?,23?,24?,26?,27-,28+,29?,30-,31-;18-,19-,20-,21?,22?,23?,25?,26-,27+,28?,29-,30-/m11/s1
InChIKeyGHBAWGKPHUYOCS-BHICCGSASA-N
XLogP16.48
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.70
LogP ≤ 516.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (4R)-4-[(4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-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 156703452
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-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3-hydroxy-10,13-dimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 161052293
methyl (4R)-4-[(3R,6S,10R,13R)-10,13-dimethyl-3,6,7-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 137325384
methyl 4-[(3S,4R,5S,7R,10R,13R,17R)-10,13-dimethyl-3,4,7-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 91750753
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 (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,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,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
methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-bis[[ethyl(dimethyl)silyl]oxy]-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 91751892
methyl (4R)-4-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-7-acetyloxy-6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 145177700
(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol
CID 158297934
(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 121425566

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 158253986) is (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is CC[C@H]1C(O[Si](C)(C)C)C2C3CCC([C@H](C)CCC(=O)O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](C)[C@H](F)[C@@H]12.CC[C@H]1C(O[Si](C)(C)C)C2C3CCC([C@H](C)CCC(=O)OC)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](C)[C@H](F)[C@@H]12.
What is the InChIKey of (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is GHBAWGKPHUYOCS-BHICCGSASA-N. The full InChI is InChI=1S/C31H55FO3Si.C30H53FO3Si/c1-10-21-27-28(32)20(3)15-17-31(27,5)24-16-18-30(4)22(19(2)11-14-25(33)34-6)12-13-23(30)26(24)29(21)35-36(7,8)9;1-9-20-26-27(31)19(3)14-16-30(26,5)23-15-17-29(4)21(18(2)10-13-24(32)33)11-12-22(29)25(23)28(20)34-35(6,7)8/h19-24,26-29H,10-18H2,1-9H3;18-23,25-28H,9-17H2,1-8H3,(H,32,33)/t19-,20-,21-,22?,23?,24?,26?,27-,28+,29?,30-,31-;18-,19-,20-,21?,22?,23?,25?,26-,27+,28?,29-,30-/m11/s1.
What are the key properties of (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
(4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 1031.70 g/mol, XLogP of 16.48, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 158253986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).