10,13-dimethyl-17-(4-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C23H33NOS — CID 500142

About 10,13-dimethyl-17-(4-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

10,13-dimethyl-17-(4-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 500142) has the molecular formula C23H33NOS and a molecular weight of 371.59 g/mol. Its IUPAC name is 10,13-dimethyl-17-(4-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 10,13-dimethyl-17-(4-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 500142
• Molecular Formula: C23H33NOS
• Molecular Weight: 371.59 g/mol
• Exact Mass: 371.23
• IUPAC Name: 10,13-dimethyl-17-(4-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: Cc1csc(C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC23C)n1
• InChI: InChI=1S/C23H33NOS/c1-14-13-26-21(24-14)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h4,13,16-20,25H,5-12H2,1-3H3
• InChIKey: GBDRNKOEOWKQRM-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.59
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-(4-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 10,13-dimethyl-17-(4-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 500142) is 10,13-dimethyl-17-(4-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 10,13-dimethyl-17-(4-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 10,13-dimethyl-17-(4-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is Cc1csc(C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC23C)n1.

What is the InChIKey of 10,13-dimethyl-17-(4-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is GBDRNKOEOWKQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NOS/c1-14-13-26-21(24-14)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h4,13,16-20,25H,5-12H2,1-3H3.

What are the key properties of 10,13-dimethyl-17-(4-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

10,13-dimethyl-17-(4-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 371.59 g/mol, XLogP of 5.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-17-(4-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 500142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).