[(3S,10R,13S)-17-(benzotriazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C28H33N3O3 — CID 59842319

About [(3S,10R,13S)-17-(benzotriazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,10R,13S)-17-(benzotriazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 59842319) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is [(3S,10R,13S)-17-(benzotriazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,10R,13S)-17-(benzotriazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 59842319
• Molecular Formula: C28H33N3O3
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.25
• IUPAC Name: [(3S,10R,13S)-17-(benzotriazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4nnc5ccccc54)=C(C=O)CC32)C1
• InChI: InChI=1S/C28H33N3O3/c1-17(33)34-20-10-12-27(2)19(15-20)8-9-21-22(27)11-13-28(3)23(21)14-18(16-32)26(28)31-25-7-5-4-6-24(25)29-30-31/h4-8,16,20-23H,9-15H2,1-3H3/t20-,21?,22?,23?,27-,28-/m0/s1
• InChIKey: ZFSGXGDFWNZLLO-JFIFQLOXSA-N
• XLogP: 5.35
• TPSA: 74.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13S)-17-(benzotriazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3S,10R,13S)-17-(benzotriazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 59842319) is [(3S,10R,13S)-17-(benzotriazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(3S,10R,13S)-17-(benzotriazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(3S,10R,13S)-17-(benzotriazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4nnc5ccccc54)=C(C=O)CC32)C1.

What is the InChIKey of [(3S,10R,13S)-17-(benzotriazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is ZFSGXGDFWNZLLO-JFIFQLOXSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-17(33)34-20-10-12-27(2)19(15-20)8-9-21-22(27)11-13-28(3)23(21)14-18(16-32)26(28)31-25-7-5-4-6-24(25)29-30-31/h4-8,16,20-23H,9-15H2,1-3H3/t20-,21?,22?,23?,27-,28-/m0/s1.

What are the key properties of [(3S,10R,13S)-17-(benzotriazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[(3S,10R,13S)-17-(benzotriazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 459.59 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,13S)-17-(benzotriazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 59842319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).