(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(pyridin-4-ylamino)pyrrolidin-1-yl]pentan-1-one

C33H49N3O2 — CID 169312039

IUPAC(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(pyridin-4-ylamino)pyrrolidin-1-yl]pentan-1-one
SMILESC[C@H](CCC(=O)N1CC[C@H](Nc2ccncc2)C1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H49N3O2/c1-22(4-9-31(38)36-19-14-25(21-36)35-24-12-17-34-18-13-24)28-7-8-29-27-6-5-23-20-26(37)10-15-32(23,2)30(27)11-16-33(28,29)3/h5,12-13,17-18,22,25-30,37H,4,6-11,14-16,19-21H2,1-3H3,(H,34,35)/t22-,25+,26+,27+,28-,29+,30+,32+,33-/m1/s1
InChIKeyRGKIEPYJPFFIJF-GSJKMQGQSA-N
MW519.77 g/mol
LogP6.45
Rot. Bonds6

About (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(pyridin-4-ylamino)pyrrolidin-1-yl]pentan-1-one

(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(pyridin-4-ylamino)pyrrolidin-1-yl]pentan-1-one (PubChem CID 169312039) has the molecular formula C33H49N3O2 and a molecular weight of 519.77 g/mol. Its IUPAC name is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(pyridin-4-ylamino)pyrrolidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(pyridin-4-ylamino)pyrrolidin-1-yl]pentan-1-one
PubChem CID169312039
Molecular FormulaC33H49N3O2
Molecular Weight519.77 g/mol
Exact Mass519.38
IUPAC Name(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(pyridin-4-ylamino)pyrrolidin-1-yl]pentan-1-one
SMILESC[C@H](CCC(=O)N1CC[C@H](Nc2ccncc2)C1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H49N3O2/c1-22(4-9-31(38)36-19-14-25(21-36)35-24-12-17-34-18-13-24)28-7-8-29-27-6-5-23-20-26(37)10-15-32(23,2)30(27)11-16-33(28,29)3/h5,12-13,17-18,22,25-30,37H,4,6-11,14-16,19-21H2,1-3H3,(H,34,35)/t22-,25+,26+,27+,28-,29+,30+,32+,33-/m1/s1
InChIKeyRGKIEPYJPFFIJF-GSJKMQGQSA-N
XLogP6.45
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.77
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(pyridin-4-ylamino)pyrrolidin-1-yl]pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(pyridin-4-ylamino)pyrrolidin-1-yl]pentan-1-one?
The IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(pyridin-4-ylamino)pyrrolidin-1-yl]pentan-1-one (CID 169312039) is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(pyridin-4-ylamino)pyrrolidin-1-yl]pentan-1-one.
What is the SMILES notation for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(pyridin-4-ylamino)pyrrolidin-1-yl]pentan-1-one?
The canonical SMILES for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(pyridin-4-ylamino)pyrrolidin-1-yl]pentan-1-one is C[C@H](CCC(=O)N1CC[C@H](Nc2ccncc2)C1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(pyridin-4-ylamino)pyrrolidin-1-yl]pentan-1-one?
The InChIKey is RGKIEPYJPFFIJF-GSJKMQGQSA-N. The full InChI is InChI=1S/C33H49N3O2/c1-22(4-9-31(38)36-19-14-25(21-36)35-24-12-17-34-18-13-24)28-7-8-29-27-6-5-23-20-26(37)10-15-32(23,2)30(27)11-16-33(28,29)3/h5,12-13,17-18,22,25-30,37H,4,6-11,14-16,19-21H2,1-3H3,(H,34,35)/t22-,25+,26+,27+,28-,29+,30+,32+,33-/m1/s1.
What are the key properties of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(pyridin-4-ylamino)pyrrolidin-1-yl]pentan-1-one?
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(pyridin-4-ylamino)pyrrolidin-1-yl]pentan-1-one has a molecular weight of 519.77 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(pyridin-4-ylamino)pyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 169312039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).