(4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-6-fluoro-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

C24H39FO4 — CID 67908242

IUPAC(4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-6-fluoro-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(F)[C@@H]4CCCC(O)(O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H39FO4/c1-14(6-9-21(26)27)16-7-8-17-15-13-20(25)19-5-4-11-24(28,29)23(19,3)18(15)10-12-22(16,17)2/h14-20,28-29H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19+,20?,22-,23-/m1/s1
InChIKeyWPRRVHININLQHI-WTNQARASSA-N
MW410.57 g/mol
LogP4.78
Rot. Bonds4

About (4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-6-fluoro-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-6-fluoro-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 67908242) has the molecular formula C24H39FO4 and a molecular weight of 410.57 g/mol. Its IUPAC name is (4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-6-fluoro-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-6-fluoro-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID67908242
Molecular FormulaC24H39FO4
Molecular Weight410.57 g/mol
Exact Mass410.28
IUPAC Name(4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-6-fluoro-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(F)[C@@H]4CCCC(O)(O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H39FO4/c1-14(6-9-21(26)27)16-7-8-17-15-13-20(25)19-5-4-11-24(28,29)23(19,3)18(15)10-12-22(16,17)2/h14-20,28-29H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19+,20?,22-,23-/m1/s1
InChIKeyWPRRVHININLQHI-WTNQARASSA-N
XLogP4.78
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-6-fluoro-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

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Related Compounds

(4R)-4-[(8S,9S,10S,13R,14S,17R)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 69174338
(4R)-4-[(6S,10S,13R)-6-ethyl-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 146966944
(4R)-4-[(3R,5R,6S,8S,9R,10R,13R,14R,17R)-3,6-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 42552774
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,17R)-3,6-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 143500829
(4S)-4-[(3R,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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 11036620
(4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-3,6-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 175255480
4-[(5R,10R,13R)-3,6-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 5318383
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14R,17S)-3,6-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 125124363
(4R)-4-[(3S,4R,5S,8S,9S,10R,13R,14S)-4-fluoro-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 126640829
(4R)-4-[(5S,6R,10R,13R)-6-hydroxy-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 155073945
(4R)-4-[(8R,9S,10S,13R,14S,17R)-2,2,3,3-tetrahydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 67052817
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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-6-fluoro-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-6-fluoro-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 67908242) is (4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-6-fluoro-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-6-fluoro-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-6-fluoro-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(F)[C@@H]4CCCC(O)(O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-6-fluoro-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is WPRRVHININLQHI-WTNQARASSA-N. The full InChI is InChI=1S/C24H39FO4/c1-14(6-9-21(26)27)16-7-8-17-15-13-20(25)19-5-4-11-24(28,29)23(19,3)18(15)10-12-22(16,17)2/h14-20,28-29H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19+,20?,22-,23-/m1/s1.
What are the key properties of (4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-6-fluoro-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-6-fluoro-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 410.57 g/mol, XLogP of 4.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-6-fluoro-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 67908242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).