1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-indazol-2-ylethanone

C28H38N2O2 — CID 123955110

About 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-indazol-2-ylethanone

1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-indazol-2-ylethanone (PubChem CID 123955110) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-indazol-2-ylethanone.

Molecular Properties

• Compound Name: 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-indazol-2-ylethanone
• PubChem CID: 123955110
• Molecular Formula: C28H38N2O2
• Molecular Weight: 434.62 g/mol
• Exact Mass: 434.29
• IUPAC Name: 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-indazol-2-ylethanone
• SMILES: CC1(O)CCC2C(CCC3C2CCC2(C)C(C(=O)Cn4cc5ccccc5n4)CCC32)C1
• InChI: InChI=1S/C28H38N2O2/c1-27(32)13-11-20-18(15-27)7-8-22-21(20)12-14-28(2)23(22)9-10-24(28)26(31)17-30-16-19-5-3-4-6-25(19)29-30/h3-6,16,18,20-24,32H,7-15,17H2,1-2H3
• InChIKey: LMJMBPXKXWIKQK-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.62
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-indazol-2-ylethanone?

The IUPAC name of 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-indazol-2-ylethanone (CID 123955110) is 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-indazol-2-ylethanone.

What is the SMILES notation for 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-indazol-2-ylethanone?

The canonical SMILES for 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-indazol-2-ylethanone is CC1(O)CCC2C(CCC3C2CCC2(C)C(C(=O)Cn4cc5ccccc5n4)CCC32)C1.

What is the InChIKey of 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-indazol-2-ylethanone?

The InChIKey is LMJMBPXKXWIKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2/c1-27(32)13-11-20-18(15-27)7-8-22-21(20)12-14-28(2)23(22)9-10-24(28)26(31)17-30-16-19-5-3-4-6-25(19)29-30/h3-6,16,18,20-24,32H,7-15,17H2,1-2H3.

What are the key properties of 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-indazol-2-ylethanone?

1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-indazol-2-ylethanone has a molecular weight of 434.62 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-indazol-2-ylethanone is sourced from PubChem (CID 123955110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).