17-hydroxy-10,13-dimethyl-17-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

C23H30N2O3S — CID 53461685

IUPAC17-hydroxy-10,13-dimethyl-17-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESCNc1nc(C2(O)CCC3C4CCC5=CC(=O)CCC5(C)C4C(=O)CC32C)cs1
InChIInChI=1S/C23H30N2O3S/c1-21-8-6-14(26)10-13(21)4-5-15-16-7-9-23(28,18-12-29-20(24-3)25-18)22(16,2)11-17(27)19(15)21/h10,12,15-16,19,28H,4-9,11H2,1-3H3,(H,24,25)
InChIKeyYTFYVDNRAVXPEU-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.08
Rot. Bonds2

About 17-hydroxy-10,13-dimethyl-17-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

17-hydroxy-10,13-dimethyl-17-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione (PubChem CID 53461685) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 17-hydroxy-10,13-dimethyl-17-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name17-hydroxy-10,13-dimethyl-17-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
PubChem CID53461685
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name17-hydroxy-10,13-dimethyl-17-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESCNc1nc(C2(O)CCC3C4CCC5=CC(=O)CCC5(C)C4C(=O)CC32C)cs1
InChIInChI=1S/C23H30N2O3S/c1-21-8-6-14(26)10-13(21)4-5-15-16-7-9-23(28,18-12-29-20(24-3)25-18)22(16,2)11-17(27)19(15)21/h10,12,15-16,19,28H,4-9,11H2,1-3H3,(H,24,25)
InChIKeyYTFYVDNRAVXPEU-UHFFFAOYSA-N
XLogP4.08
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}

Analyze 17-hydroxy-10,13-dimethyl-17-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 162944268
17-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53461693
2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 70621348
(8S,9S,10S,13R,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 6603771
(8R,9R,10R,13S,14R,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 124714546
(17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 3011526
(8S,9S,10R,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 13367714
(8S,9R,10R,13S,14S)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67120977
(8R,9S,10R,13S,14R)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione
CID 721865
(8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione
CID 95560774
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione;sulfuric acid
CID 67204498
(17R)-17-hydroxy-10,13-dimethyl-17-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 58363065

Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-10,13-dimethyl-17-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of 17-hydroxy-10,13-dimethyl-17-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione (CID 53461685) is 17-hydroxy-10,13-dimethyl-17-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for 17-hydroxy-10,13-dimethyl-17-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for 17-hydroxy-10,13-dimethyl-17-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione is CNc1nc(C2(O)CCC3C4CCC5=CC(=O)CCC5(C)C4C(=O)CC32C)cs1.
What is the InChIKey of 17-hydroxy-10,13-dimethyl-17-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is YTFYVDNRAVXPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-21-8-6-14(26)10-13(21)4-5-15-16-7-9-23(28,18-12-29-20(24-3)25-18)22(16,2)11-17(27)19(15)21/h10,12,15-16,19,28H,4-9,11H2,1-3H3,(H,24,25).
What are the key properties of 17-hydroxy-10,13-dimethyl-17-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
17-hydroxy-10,13-dimethyl-17-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 414.57 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxy-10,13-dimethyl-17-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 53461685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).