(3S,10R,13S)-17-imidazo[2,1-b][1,3]thiazol-5-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C24H30N2OS — CID 46870810

IUPAC(3S,10R,13S)-17-imidazo[2,1-b][1,3]thiazol-5-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(c3cnc4sccn34)=CCC12
InChIInChI=1S/C24H30N2OS/c1-23-9-7-16(27)13-15(23)3-4-17-18-5-6-20(24(18,2)10-8-19(17)23)21-14-25-22-26(21)11-12-28-22/h3,6,11-12,14,16-19,27H,4-5,7-10,13H2,1-2H3/t16-,17?,18?,19?,23-,24-/m0/s1
InChIKeyZJORNZFYSMVXCZ-VQRVXTSESA-N
MW394.58 g/mol
LogP5.71
Rot. Bonds1

About (3S,10R,13S)-17-imidazo[2,1-b][1,3]thiazol-5-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,10R,13S)-17-imidazo[2,1-b][1,3]thiazol-5-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 46870810) has the molecular formula C24H30N2OS and a molecular weight of 394.58 g/mol. Its IUPAC name is (3S,10R,13S)-17-imidazo[2,1-b][1,3]thiazol-5-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,10R,13S)-17-imidazo[2,1-b][1,3]thiazol-5-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID46870810
Molecular FormulaC24H30N2OS
Molecular Weight394.58 g/mol
Exact Mass394.21
IUPAC Name(3S,10R,13S)-17-imidazo[2,1-b][1,3]thiazol-5-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(c3cnc4sccn34)=CCC12
InChIInChI=1S/C24H30N2OS/c1-23-9-7-16(27)13-15(23)3-4-17-18-5-6-20(24(18,2)10-8-19(17)23)21-14-25-22-26(21)11-12-28-22/h3,6,11-12,14,16-19,27H,4-5,7-10,13H2,1-2H3/t16-,17?,18?,19?,23-,24-/m0/s1
InChIKeyZJORNZFYSMVXCZ-VQRVXTSESA-N
XLogP5.71
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,10R,13S)-17-imidazo[2,1-b][1,3]thiazol-5-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

17-imidazo[2,1-b][1,3]thiazol-5-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 75238438
(3S,10R,13S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91016483
(3S,8R,9S,10R,13S,14S)-17-(2-amino-1,3-thiazol-4-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrobromide
CID 22878209
17-(6-fluoro-3-pyridinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 77405402
(3S,8R,9S,10R,13S,14S)-17-(2,1-benzothiazol-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67992346
(3S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129460385
1-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7092813
(3R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 21140618
(3S,10R,13S)-17-(6-deuterio-3-pyridinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 140959437
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S)-17-imidazo[2,1-b][1,3]thiazol-5-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,10R,13S)-17-imidazo[2,1-b][1,3]thiazol-5-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 46870810) is (3S,10R,13S)-17-imidazo[2,1-b][1,3]thiazol-5-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,10R,13S)-17-imidazo[2,1-b][1,3]thiazol-5-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,10R,13S)-17-imidazo[2,1-b][1,3]thiazol-5-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(c3cnc4sccn34)=CCC12.
What is the InChIKey of (3S,10R,13S)-17-imidazo[2,1-b][1,3]thiazol-5-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is ZJORNZFYSMVXCZ-VQRVXTSESA-N. The full InChI is InChI=1S/C24H30N2OS/c1-23-9-7-16(27)13-15(23)3-4-17-18-5-6-20(24(18,2)10-8-19(17)23)21-14-25-22-26(21)11-12-28-22/h3,6,11-12,14,16-19,27H,4-5,7-10,13H2,1-2H3/t16-,17?,18?,19?,23-,24-/m0/s1.
What are the key properties of (3S,10R,13S)-17-imidazo[2,1-b][1,3]thiazol-5-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,10R,13S)-17-imidazo[2,1-b][1,3]thiazol-5-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 394.58 g/mol, XLogP of 5.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S)-17-imidazo[2,1-b][1,3]thiazol-5-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 46870810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).