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

C27H41FO4 — CID 146334803

IUPACmethyl (4R)-4-[(2R,5S,6R,10S,13R,17R)-6-ethyl-2-fluoro-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC[C@H]1C(=O)C2C3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)CCC2[C@@]2(C)C[C@@H](F)C(=O)C[C@@H]12
InChIInChI=1S/C27H41FO4/c1-6-16-20-13-22(29)21(28)14-27(20,4)19-11-12-26(3)17(15(2)7-10-23(30)32-5)8-9-18(26)24(19)25(16)31/h15-21,24H,6-14H2,1-5H3/t15-,16-,17-,18?,19?,20+,21-,24?,26-,27-/m1/s1
InChIKeyDPAWXKIBCDIDPK-URXYXMHFSA-N
MW448.62 g/mol
LogP5.57
Rot. Bonds5

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

methyl (4R)-4-[(2R,5S,6R,10S,13R,17R)-6-ethyl-2-fluoro-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 146334803) has the molecular formula C27H41FO4 and a molecular weight of 448.62 g/mol. Its IUPAC name is methyl (4R)-4-[(2R,5S,6R,10S,13R,17R)-6-ethyl-2-fluoro-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(2R,5S,6R,10S,13R,17R)-6-ethyl-2-fluoro-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID146334803
Molecular FormulaC27H41FO4
Molecular Weight448.62 g/mol
Exact Mass448.30
IUPAC Namemethyl (4R)-4-[(2R,5S,6R,10S,13R,17R)-6-ethyl-2-fluoro-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC[C@H]1C(=O)C2C3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)CCC2[C@@]2(C)C[C@@H](F)C(=O)C[C@@H]12
InChIInChI=1S/C27H41FO4/c1-6-16-20-13-22(29)21(28)14-27(20,4)19-11-12-26(3)17(15(2)7-10-23(30)32-5)8-9-18(26)24(19)25(16)31/h15-21,24H,6-14H2,1-5H3/t15-,16-,17-,18?,19?,20+,21-,24?,26-,27-/m1/s1
InChIKeyDPAWXKIBCDIDPK-URXYXMHFSA-N
XLogP5.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.62
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 4-(6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 73078162
methyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 155316557
methyl (4R)-4-[(2S,5R,7R,10S,13R,17R)-2-fluoro-7-(methoxymethoxy)-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 164703343
ethyl (4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 131999468
methyl (4R)-4-[(3R,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 118549235
methyl (4R)-4-[(3R,5S,6S,10S,13R)-3-acetyloxy-10,13-dimethyl-7-oxo-6-propyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 155185592
methyl 4-(10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 535378
methyl (4R)-4-(3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 144967382
methyl (4R)-4-[(3R,5S,10S,13R)-3,10,13-trimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 59799027
methyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 22833531
methyl 4-[(3R,5S,8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 138656276
(4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide
CID 155662732

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(2R,5S,6R,10S,13R,17R)-6-ethyl-2-fluoro-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(2R,5S,6R,10S,13R,17R)-6-ethyl-2-fluoro-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 146334803) is methyl (4R)-4-[(2R,5S,6R,10S,13R,17R)-6-ethyl-2-fluoro-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(2R,5S,6R,10S,13R,17R)-6-ethyl-2-fluoro-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(2R,5S,6R,10S,13R,17R)-6-ethyl-2-fluoro-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is CC[C@H]1C(=O)C2C3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)CCC2[C@@]2(C)C[C@@H](F)C(=O)C[C@@H]12.
What is the InChIKey of methyl (4R)-4-[(2R,5S,6R,10S,13R,17R)-6-ethyl-2-fluoro-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is DPAWXKIBCDIDPK-URXYXMHFSA-N. The full InChI is InChI=1S/C27H41FO4/c1-6-16-20-13-22(29)21(28)14-27(20,4)19-11-12-26(3)17(15(2)7-10-23(30)32-5)8-9-18(26)24(19)25(16)31/h15-21,24H,6-14H2,1-5H3/t15-,16-,17-,18?,19?,20+,21-,24?,26-,27-/m1/s1.
What are the key properties of methyl (4R)-4-[(2R,5S,6R,10S,13R,17R)-6-ethyl-2-fluoro-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(2R,5S,6R,10S,13R,17R)-6-ethyl-2-fluoro-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 448.62 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(2R,5S,6R,10S,13R,17R)-6-ethyl-2-fluoro-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 146334803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).