(4R)-4-[(5R,8R,9S,10S,13R,14S)-3-[(5-fluoro-2,1,3-benzoxadiazol-6-yl)amino]-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

C30H42FN3O3 — CID 126640759

IUPAC(4R)-4-[(5R,8R,9S,10S,13R,14S)-3-[(5-fluoro-2,1,3-benzoxadiazol-6-yl)amino]-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
SMILESC[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5cc6nonc6cc5F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H42FN3O3/c1-17(4-9-28(35)36)21-7-8-22-20-6-5-18-14-19(10-12-29(18,2)23(20)11-13-30(21,22)3)32-25-16-27-26(15-24(25)31)33-37-34-27/h15-23,32H,4-14H2,1-3H3,(H,35,36)/t17-,18-,19?,20+,21?,22+,23+,29+,30-/m1/s1
InChIKeyBDWVTWNSUYAVRM-RESFHIKASA-N
MW511.68 g/mol
LogP7.30
Rot. Bonds6

About (4R)-4-[(5R,8R,9S,10S,13R,14S)-3-[(5-fluoro-2,1,3-benzoxadiazol-6-yl)amino]-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

(4R)-4-[(5R,8R,9S,10S,13R,14S)-3-[(5-fluoro-2,1,3-benzoxadiazol-6-yl)amino]-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 (PubChem CID 126640759) has the molecular formula C30H42FN3O3 and a molecular weight of 511.68 g/mol. Its IUPAC name is (4R)-4-[(5R,8R,9S,10S,13R,14S)-3-[(5-fluoro-2,1,3-benzoxadiazol-6-yl)amino]-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.

Molecular Properties

Compound Name(4R)-4-[(5R,8R,9S,10S,13R,14S)-3-[(5-fluoro-2,1,3-benzoxadiazol-6-yl)amino]-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
PubChem CID126640759
Molecular FormulaC30H42FN3O3
Molecular Weight511.68 g/mol
Exact Mass511.32
IUPAC Name(4R)-4-[(5R,8R,9S,10S,13R,14S)-3-[(5-fluoro-2,1,3-benzoxadiazol-6-yl)amino]-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
SMILESC[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5cc6nonc6cc5F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H42FN3O3/c1-17(4-9-28(35)36)21-7-8-22-20-6-5-18-14-19(10-12-29(18,2)23(20)11-13-30(21,22)3)32-25-16-27-26(15-24(25)31)33-37-34-27/h15-23,32H,4-14H2,1-3H3,(H,35,36)/t17-,18-,19?,20+,21?,22+,23+,29+,30-/m1/s1
InChIKeyBDWVTWNSUYAVRM-RESFHIKASA-N
XLogP7.30
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.68
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-4-[(5R,8R,9S,10S,13R,14S)-3-[(5-fluoro-2,1,3-benzoxadiazol-6-yl)amino]-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 with MolForge

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Related Compounds

4-[(3R,5R,10S,13R)-10,13-dimethyl-3-(quinolin-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 135311596
4-[(3R,5R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126492933
(4R)-4-[(3R,5R,10S,13R)-3-(2-aminopropanoylamino)-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 126640888
(4R)-4-[(3R,5R,8S,9S,10R,13S,14S)-3-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]pentanoic acid
CID 53393619
(4R)-4-[(3S,10S,13R)-3-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]pentanoic acid
CID 155152908
4-[(3R,5R,9S,10S,13R)-3-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]pentanoic acid
CID 70834894
(4R)-4-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-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]pentanoic acid
CID 11875910
(4R)-4-[(3S,5S,8S,9S,10R,13S,14R,17R)-3-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]pentanoic acid
CID 6604247
azanium (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-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]pentanoic acid
CID 102254573
4-[(5S,10S,13R)-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 130392407
ethane;(4R)-4-[(3R,17R)-3-formyloxy-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;methane
CID 167510356
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(2-fluoroethoxy)-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 155454178

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5R,8R,9S,10S,13R,14S)-3-[(5-fluoro-2,1,3-benzoxadiazol-6-yl)amino]-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?
The IUPAC name of (4R)-4-[(5R,8R,9S,10S,13R,14S)-3-[(5-fluoro-2,1,3-benzoxadiazol-6-yl)amino]-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 126640759) is (4R)-4-[(5R,8R,9S,10S,13R,14S)-3-[(5-fluoro-2,1,3-benzoxadiazol-6-yl)amino]-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.
What is the SMILES notation for (4R)-4-[(5R,8R,9S,10S,13R,14S)-3-[(5-fluoro-2,1,3-benzoxadiazol-6-yl)amino]-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?
The canonical SMILES for (4R)-4-[(5R,8R,9S,10S,13R,14S)-3-[(5-fluoro-2,1,3-benzoxadiazol-6-yl)amino]-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 is C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5cc6nonc6cc5F)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-4-[(5R,8R,9S,10S,13R,14S)-3-[(5-fluoro-2,1,3-benzoxadiazol-6-yl)amino]-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?
The InChIKey is BDWVTWNSUYAVRM-RESFHIKASA-N. The full InChI is InChI=1S/C30H42FN3O3/c1-17(4-9-28(35)36)21-7-8-22-20-6-5-18-14-19(10-12-29(18,2)23(20)11-13-30(21,22)3)32-25-16-27-26(15-24(25)31)33-37-34-27/h15-23,32H,4-14H2,1-3H3,(H,35,36)/t17-,18-,19?,20+,21?,22+,23+,29+,30-/m1/s1.
What are the key properties of (4R)-4-[(5R,8R,9S,10S,13R,14S)-3-[(5-fluoro-2,1,3-benzoxadiazol-6-yl)amino]-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?
(4R)-4-[(5R,8R,9S,10S,13R,14S)-3-[(5-fluoro-2,1,3-benzoxadiazol-6-yl)amino]-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 has a molecular weight of 511.68 g/mol, XLogP of 7.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(5R,8R,9S,10S,13R,14S)-3-[(5-fluoro-2,1,3-benzoxadiazol-6-yl)amino]-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 is sourced from PubChem (CID 126640759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).