(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(3-fluorophenyl)pentanamide

C30H44FNO3 — CID 166627354

IUPAC(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(3-fluorophenyl)pentanamide
SMILESC[C@H](CCC(=O)Nc1cccc(F)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C30H44FNO3/c1-18(7-12-28(35)32-21-6-4-5-20(31)16-21)24-10-11-25-23-9-8-19-15-22(33)13-14-29(19,2)26(23)17-27(34)30(24,25)3/h4-6,16,18-19,22-27,33-34H,7-15,17H2,1-3H3,(H,32,35)/t18-,19-,22-,23+,24-,25+,26+,27+,29+,30-/m1/s1
InChIKeyIBIYGBQSJWUFMC-BHSREEKESA-N
MW485.68 g/mol
LogP6.17
Rot. Bonds5

About (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(3-fluorophenyl)pentanamide

(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(3-fluorophenyl)pentanamide (PubChem CID 166627354) has the molecular formula C30H44FNO3 and a molecular weight of 485.68 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(3-fluorophenyl)pentanamide.

Molecular Properties

Compound Name(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(3-fluorophenyl)pentanamide
PubChem CID166627354
Molecular FormulaC30H44FNO3
Molecular Weight485.68 g/mol
Exact Mass485.33
IUPAC Name(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(3-fluorophenyl)pentanamide
SMILESC[C@H](CCC(=O)Nc1cccc(F)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C30H44FNO3/c1-18(7-12-28(35)32-21-6-4-5-20(31)16-21)24-10-11-25-23-9-8-19-15-22(33)13-14-29(19,2)26(23)17-27(34)30(24,25)3/h4-6,16,18-19,22-27,33-34H,7-15,17H2,1-3H3,(H,32,35)/t18-,19-,22-,23+,24-,25+,26+,27+,29+,30-/m1/s1
InChIKeyIBIYGBQSJWUFMC-BHSREEKESA-N
XLogP6.17
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(3-fluorophenyl)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(3-fluorophenyl)pentanamide?
The IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(3-fluorophenyl)pentanamide (CID 166627354) is (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(3-fluorophenyl)pentanamide.
What is the SMILES notation for (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(3-fluorophenyl)pentanamide?
The canonical SMILES for (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(3-fluorophenyl)pentanamide is C[C@H](CCC(=O)Nc1cccc(F)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.
What is the InChIKey of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(3-fluorophenyl)pentanamide?
The InChIKey is IBIYGBQSJWUFMC-BHSREEKESA-N. The full InChI is InChI=1S/C30H44FNO3/c1-18(7-12-28(35)32-21-6-4-5-20(31)16-21)24-10-11-25-23-9-8-19-15-22(33)13-14-29(19,2)26(23)17-27(34)30(24,25)3/h4-6,16,18-19,22-27,33-34H,7-15,17H2,1-3H3,(H,32,35)/t18-,19-,22-,23+,24-,25+,26+,27+,29+,30-/m1/s1.
What are the key properties of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(3-fluorophenyl)pentanamide?
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(3-fluorophenyl)pentanamide has a molecular weight of 485.68 g/mol, XLogP of 6.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(3-fluorophenyl)pentanamide is sourced from PubChem (CID 166627354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).