(4R)-4-[(3R,5R,10R,13R,17R)-2,2-difluoro-3,7-dihydroxy-5,10,13-trimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C25H40F2O4 — CID 162616532

IUPAC(4R)-4-[(3R,5R,10R,13R,17R)-2,2-difluoro-3,7-dihydroxy-5,10,13-trimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CCC2C3C(O)C[C@]4(C)C[C@@H](O)C(F)(F)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H40F2O4/c1-14(5-8-20(30)31)15-6-7-16-21-17(9-10-23(15,16)3)24(4)13-25(26,27)19(29)12-22(24,2)11-18(21)28/h14-19,21,28-29H,5-13H2,1-4H3,(H,30,31)/t14-,15-,16?,17?,18?,19-,21?,22-,23-,24-/m1/s1
InChIKeyYNLAXSYOJAWBJL-FQPZOYSASA-N
MW442.59 g/mol
LogP5.11
Rot. Bonds4

About (4R)-4-[(3R,5R,10R,13R,17R)-2,2-difluoro-3,7-dihydroxy-5,10,13-trimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(3R,5R,10R,13R,17R)-2,2-difluoro-3,7-dihydroxy-5,10,13-trimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 162616532) has the molecular formula C25H40F2O4 and a molecular weight of 442.59 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,10R,13R,17R)-2,2-difluoro-3,7-dihydroxy-5,10,13-trimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3R,5R,10R,13R,17R)-2,2-difluoro-3,7-dihydroxy-5,10,13-trimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID162616532
Molecular FormulaC25H40F2O4
Molecular Weight442.59 g/mol
Exact Mass442.29
IUPAC Name(4R)-4-[(3R,5R,10R,13R,17R)-2,2-difluoro-3,7-dihydroxy-5,10,13-trimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CCC2C3C(O)C[C@]4(C)C[C@@H](O)C(F)(F)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H40F2O4/c1-14(5-8-20(30)31)15-6-7-16-21-17(9-10-23(15,16)3)24(4)13-25(26,27)19(29)12-22(24,2)11-18(21)28/h14-19,21,28-29H,5-13H2,1-4H3,(H,30,31)/t14-,15-,16?,17?,18?,19-,21?,22-,23-,24-/m1/s1
InChIKeyYNLAXSYOJAWBJL-FQPZOYSASA-N
XLogP5.11
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4R)-4-[(3R,5R,10R,13R,17R)-2,2-difluoro-3,7-dihydroxy-5,10,13-trimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

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Related Compounds

(4R)-4-[(2S,3S,5R,7R,8R,9S,10S,13R,14S,17R)-2,3,7-trihydroxy-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 5283847
(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 163917101
(4R)-4-[(2R,3R,5R,7S,10S,13R,17R)-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]pentanoic acid
CID 148954067
4-(3,4,7-trihydroxy-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 14506717
(4R)-4-[(3S,7S,9S,10S,13R,14S,17R)-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]pentanoic acid
CID 168845547
4-[(5S,8S,14S,17R)-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]pentanoic acid
CID 134225134
4-[(5R,8R,9R,10R,13S,14S,17S)-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]pentanoic acid
CID 162953594
(4S)-4-[(3R,5R,7R,8R,9R,10S,13R,14S,17S)-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]pentanoic acid
CID 138107681
(4R)-4-[(3S,10S,13R,14R,17R)-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]pentanoic acid
CID 173051077
(4S)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-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]pentanoic acid
CID 94828523
(4R)-4-[(3S,7S,8S,9R,10S,13R,17R)-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]pentanoic acid
CID 90877147
(4R)-4-[(3S,7S,10S,13R,17R)-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]pentanoic acid
CID 54285959

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,10R,13R,17R)-2,2-difluoro-3,7-dihydroxy-5,10,13-trimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(3R,5R,10R,13R,17R)-2,2-difluoro-3,7-dihydroxy-5,10,13-trimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 162616532) is (4R)-4-[(3R,5R,10R,13R,17R)-2,2-difluoro-3,7-dihydroxy-5,10,13-trimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3R,5R,10R,13R,17R)-2,2-difluoro-3,7-dihydroxy-5,10,13-trimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(3R,5R,10R,13R,17R)-2,2-difluoro-3,7-dihydroxy-5,10,13-trimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CCC2C3C(O)C[C@]4(C)C[C@@H](O)C(F)(F)C[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (4R)-4-[(3R,5R,10R,13R,17R)-2,2-difluoro-3,7-dihydroxy-5,10,13-trimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is YNLAXSYOJAWBJL-FQPZOYSASA-N. The full InChI is InChI=1S/C25H40F2O4/c1-14(5-8-20(30)31)15-6-7-16-21-17(9-10-23(15,16)3)24(4)13-25(26,27)19(29)12-22(24,2)11-18(21)28/h14-19,21,28-29H,5-13H2,1-4H3,(H,30,31)/t14-,15-,16?,17?,18?,19-,21?,22-,23-,24-/m1/s1.
What are the key properties of (4R)-4-[(3R,5R,10R,13R,17R)-2,2-difluoro-3,7-dihydroxy-5,10,13-trimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(3R,5R,10R,13R,17R)-2,2-difluoro-3,7-dihydroxy-5,10,13-trimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 442.59 g/mol, XLogP of 5.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5R,10R,13R,17R)-2,2-difluoro-3,7-dihydroxy-5,10,13-trimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 162616532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).