(8R,9S,10R,13S)-17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10R,13S)-17-(5-chloro-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one

C48H54ClN3O2 — CID 157260383

IUPAC(8R,9S,10R,13S)-17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10R,13S)-17-(5-chloro-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)C1=CC=C2c1cncc(Cl)c1.C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)C1=CC=C2c1cncc(N)c1
InChIInChI=1S/C24H26ClNO.C24H28N2O/c2*1-23-9-7-18(27)12-16(23)3-4-19-21-6-5-20(15-11-17(25)14-26-13-15)24(21,2)10-8-22(19)23/h5-6,11-14,19,22H,3-4,7-10H2,1-2H3;5-6,11-14,19,22H,3-4,7-10,25H2,1-2H3/t2*19-,22-,23-,24+/m00/s1
InChIKeyAXJPWOIWMDPPMW-OIGZJFKASA-N
MW740.43 g/mol
LogP11.29
Rot. Bonds2

About (8R,9S,10R,13S)-17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10R,13S)-17-(5-chloro-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S)-17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10R,13S)-17-(5-chloro-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 157260383) has the molecular formula C48H54ClN3O2 and a molecular weight of 740.43 g/mol. Its IUPAC name is (8R,9S,10R,13S)-17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10R,13S)-17-(5-chloro-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S)-17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10R,13S)-17-(5-chloro-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID157260383
Molecular FormulaC48H54ClN3O2
Molecular Weight740.43 g/mol
Exact Mass739.39
IUPAC Name(8R,9S,10R,13S)-17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10R,13S)-17-(5-chloro-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)C1=CC=C2c1cncc(Cl)c1.C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)C1=CC=C2c1cncc(N)c1
InChIInChI=1S/C24H26ClNO.C24H28N2O/c2*1-23-9-7-18(27)12-16(23)3-4-19-21-6-5-20(15-11-17(25)14-26-13-15)24(21,2)10-8-22(19)23/h5-6,11-14,19,22H,3-4,7-10H2,1-2H3;5-6,11-14,19,22H,3-4,7-10,25H2,1-2H3/t2*19-,22-,23-,24+/m00/s1
InChIKeyAXJPWOIWMDPPMW-OIGZJFKASA-N
XLogP11.29
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.43
LogP ≤ 511.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8R,9S,10R,13S)-17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10R,13S)-17-(5-chloro-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one
CID 77405515
6,10,13-trimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one
CID 77405614
10,13-dimethyl-17-pyridin-3-yl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-3-one
CID 77405765
(8R,9S,10R,13R)-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 7158347
5-(5-chloro-3-pyridinyl)pyridin-3-amine
CID 141394727
(8R,9S,10R,13R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 10758610
(3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one
CID 57384142
2-[(8R,9S,10R,13R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enal
CID 154391446
(3aS,3bS,9aR,9bS,11aS)-1-(5-methoxy-3-pyridinyl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one
CID 46203343
(7S,11R)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6,14-dione
CID 143801849
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S)-17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10R,13S)-17-(5-chloro-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S)-17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10R,13S)-17-(5-chloro-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one (CID 157260383) is (8R,9S,10R,13S)-17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10R,13S)-17-(5-chloro-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S)-17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10R,13S)-17-(5-chloro-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S)-17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10R,13S)-17-(5-chloro-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)C1=CC=C2c1cncc(Cl)c1.C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)C1=CC=C2c1cncc(N)c1.
What is the InChIKey of (8R,9S,10R,13S)-17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10R,13S)-17-(5-chloro-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is AXJPWOIWMDPPMW-OIGZJFKASA-N. The full InChI is InChI=1S/C24H26ClNO.C24H28N2O/c2*1-23-9-7-18(27)12-16(23)3-4-19-21-6-5-20(15-11-17(25)14-26-13-15)24(21,2)10-8-22(19)23/h5-6,11-14,19,22H,3-4,7-10H2,1-2H3;5-6,11-14,19,22H,3-4,7-10,25H2,1-2H3/t2*19-,22-,23-,24+/m00/s1.
What are the key properties of (8R,9S,10R,13S)-17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10R,13S)-17-(5-chloro-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S)-17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10R,13S)-17-(5-chloro-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 740.43 g/mol, XLogP of 11.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S)-17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10R,13S)-17-(5-chloro-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 157260383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).