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

C23H31NOS — CID 67225877

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

(3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 67225877) has the molecular formula C23H31NOS and a molecular weight of 369.57 g/mol. Its IUPAC name is (3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 67225877
• Molecular Formula: C23H31NOS
• Molecular Weight: 369.57 g/mol
• Exact Mass: 369.21
• IUPAC Name: (3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@H]1C=C2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(c4nccs4)=CC[C@H]3[C@H]12
• InChI: InChI=1S/C23H31NOS/c1-14-12-15-13-16(25)6-8-22(15,2)18-7-9-23(3)17(20(14)18)4-5-19(23)21-24-10-11-26-21/h5,10-12,14,16-18,20,25H,4,6-9,13H2,1-3H3/t14-,16-,17-,18-,20-,22-,23-/m0/s1
• InChIKey: RTIQTXPGZNAVQQ-LFOOWCSXSA-N
• XLogP: 5.71
• 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	369.57
LogP ≤ 5	5.71
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,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 67225877) is (3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H]1C=C2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(c4nccs4)=CC[C@H]3[C@H]12.

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

The InChIKey is RTIQTXPGZNAVQQ-LFOOWCSXSA-N. The full InChI is InChI=1S/C23H31NOS/c1-14-12-15-13-16(25)6-8-22(15,2)18-7-9-23(3)17(20(14)18)4-5-19(23)21-24-10-11-26-21/h5,10-12,14,16-18,20,25H,4,6-9,13H2,1-3H3/t14-,16-,17-,18-,20-,22-,23-/m0/s1.

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

(3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 369.57 g/mol, XLogP of 5.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 67225877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).