(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

C22H31BrN2OS — CID 22878209

IUPAC(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
SMILESBr.C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3csc(N)n3)=CC[C@@H]12
InChIInChI=1S/C22H30N2OS.BrH/c1-21-9-7-14(25)11-13(21)3-4-15-16-5-6-18(19-12-26-20(23)24-19)22(16,2)10-8-17(15)21;/h3,6,12,14-17,25H,4-5,7-11H2,1-2H3,(H2,23,24);1H/t14-,15-,16-,17-,21-,22-;/m0./s1
InChIKeyUBESHYMJKNIBQP-IGXGQWASSA-N
MW451.47 g/mol
LogP5.62
Rot. Bonds1

About (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

(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 (PubChem CID 22878209) has the molecular formula C22H31BrN2OS and a molecular weight of 451.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22878209
Molecular FormulaC22H31BrN2OS
Molecular Weight451.47 g/mol
Exact Mass450.13
IUPAC Name(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
SMILESBr.C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3csc(N)n3)=CC[C@@H]12
InChIInChI=1S/C22H30N2OS.BrH/c1-21-9-7-14(25)11-13(21)3-4-15-16-5-6-18(19-12-26-20(23)24-19)22(16,2)10-8-17(15)21;/h3,6,12,14-17,25H,4-5,7-11H2,1-2H3,(H2,23,24);1H/t14-,15-,16-,17-,21-,22-;/m0./s1
InChIKeyUBESHYMJKNIBQP-IGXGQWASSA-N
XLogP5.62
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11868906
(3S,8S,9R,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11868904
(3S,13R,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 122130772
(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
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,10R,13S)-10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54483340
(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,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
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,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
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Br.C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3csc(N)n3)=CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is UBESHYMJKNIBQP-IGXGQWASSA-N. The full InChI is InChI=1S/C22H30N2OS.BrH/c1-21-9-7-14(25)11-13(21)3-4-15-16-5-6-18(19-12-26-20(23)24-19)22(16,2)10-8-17(15)21;/h3,6,12,14-17,25H,4-5,7-11H2,1-2H3,(H2,23,24);1H/t14-,15-,16-,17-,21-,22-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 451.47 g/mol, XLogP of 5.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22878209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).