(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenyl-1,3-thiazol-4-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C28H33NOS — CID 99572514

IUPAC(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenyl-1,3-thiazol-4-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2c1csc(-c2ccccc2)n1
InChIInChI=1S/C28H33NOS/c1-27-14-12-20(30)16-19(27)8-9-21-22-10-11-24(28(22,2)15-13-23(21)27)25-17-31-26(29-25)18-6-4-3-5-7-18/h3-7,16-17,21-24H,8-15H2,1-2H3/t21-,22-,23-,24-,27-,28-/m0/s1
InChIKeyJHWCRFGEAATSOO-YPZLOKHQSA-N
MW431.65 g/mol
LogP7.43
Rot. Bonds2

About (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenyl-1,3-thiazol-4-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenyl-1,3-thiazol-4-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 99572514) has the molecular formula C28H33NOS and a molecular weight of 431.65 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenyl-1,3-thiazol-4-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenyl-1,3-thiazol-4-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID99572514
Molecular FormulaC28H33NOS
Molecular Weight431.65 g/mol
Exact Mass431.23
IUPAC Name(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenyl-1,3-thiazol-4-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2c1csc(-c2ccccc2)n1
InChIInChI=1S/C28H33NOS/c1-27-14-12-20(30)16-19(27)8-9-21-22-10-11-24(28(22,2)15-13-23(21)27)25-17-31-26(29-25)18-6-4-3-5-7-18/h3-7,16-17,21-24H,8-15H2,1-2H3/t21-,22-,23-,24-,27-,28-/m0/s1
InChIKeyJHWCRFGEAATSOO-YPZLOKHQSA-N
XLogP7.43
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.65
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenyl-1,3-thiazol-4-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenyl-1,3-thiazol-4-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenyl-1,3-thiazol-4-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 99572514) is (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenyl-1,3-thiazol-4-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenyl-1,3-thiazol-4-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenyl-1,3-thiazol-4-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2c1csc(-c2ccccc2)n1.
What is the InChIKey of (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenyl-1,3-thiazol-4-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is JHWCRFGEAATSOO-YPZLOKHQSA-N. The full InChI is InChI=1S/C28H33NOS/c1-27-14-12-20(30)16-19(27)8-9-21-22-10-11-24(28(22,2)15-13-23(21)27)25-17-31-26(29-25)18-6-4-3-5-7-18/h3-7,16-17,21-24H,8-15H2,1-2H3/t21-,22-,23-,24-,27-,28-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenyl-1,3-thiazol-4-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenyl-1,3-thiazol-4-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 431.65 g/mol, XLogP of 7.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenyl-1,3-thiazol-4-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 99572514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).