(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

C26H31NOS — CID 67992346

About (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

(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 (PubChem CID 67992346) has the molecular formula C26H31NOS and a molecular weight of 405.61 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 67992346
• Molecular Formula: C26H31NOS
• Molecular Weight: 405.61 g/mol
• Exact Mass: 405.21
• IUPAC Name: (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
• SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3snc4ccccc34)=CC[C@@H]12
• InChI: InChI=1S/C26H31NOS/c1-25-13-11-17(28)15-16(25)7-8-18-20-9-10-22(26(20,2)14-12-21(18)25)24-19-5-3-4-6-23(19)27-29-24/h3-7,10,17-18,20-21,28H,8-9,11-15H2,1-2H3/t17-,18-,20-,21-,25-,26-/m0/s1
• InChIKey: QUGNKRSKPMHXQO-YCUFAXBXSA-N
• XLogP: 6.61
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.61
LogP ≤ 5	6.61
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 (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3snc4ccccc34)=CC[C@@H]12.

What is the InChIKey of (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?

The InChIKey is QUGNKRSKPMHXQO-YCUFAXBXSA-N. The full InChI is InChI=1S/C26H31NOS/c1-25-13-11-17(28)15-16(25)7-8-18-20-9-10-22(26(20,2)14-12-21(18)25)24-19-5-3-4-6-23(19)27-29-24/h3-7,10,17-18,20-21,28H,8-9,11-15H2,1-2H3/t17-,18-,20-,21-,25-,26-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 405.61 g/mol, XLogP of 6.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 67992346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).