[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloroacetate

C26H30ClNO2 — CID 88584411

About [(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloroacetate

[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloroacetate (PubChem CID 88584411) has the molecular formula C26H30ClNO2 and a molecular weight of 423.98 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloroacetate.

Molecular Properties

• Compound Name: [(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloroacetate
• PubChem CID: 88584411
• Molecular Formula: C26H30ClNO2
• Molecular Weight: 423.98 g/mol
• Exact Mass: 423.20
• IUPAC Name: [(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloroacetate
• SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)CCl)CC[C@@]43C)C1=CC=C2c1cccnc1
• InChI: InChI=1S/C26H30ClNO2/c1-25-11-9-19(30-24(29)15-27)14-18(25)5-6-20-22-8-7-21(17-4-3-13-28-16-17)26(22,2)12-10-23(20)25/h3-5,7-8,13,16,19-20,23H,6,9-12,14-15H2,1-2H3/t19-,20-,23-,25-,26+/m0/s1
• InChIKey: HLJYZJVKIXNRHG-TUANDXLMSA-N
• XLogP: 6.11
• TPSA: 39.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.98
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloroacetate?

The IUPAC name of [(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloroacetate (CID 88584411) is [(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloroacetate.

What is the SMILES notation for [(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloroacetate?

The canonical SMILES for [(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloroacetate is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)CCl)CC[C@@]43C)C1=CC=C2c1cccnc1.

What is the InChIKey of [(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloroacetate?

The InChIKey is HLJYZJVKIXNRHG-TUANDXLMSA-N. The full InChI is InChI=1S/C26H30ClNO2/c1-25-11-9-19(30-24(29)15-27)14-18(25)5-6-20-22-8-7-21(17-4-3-13-28-16-17)26(22,2)12-10-23(20)25/h3-5,7-8,13,16,19-20,23H,6,9-12,14-15H2,1-2H3/t19-,20-,23-,25-,26+/m0/s1.

What are the key properties of [(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloroacetate?

[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloroacetate has a molecular weight of 423.98 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloroacetate is sourced from PubChem (CID 88584411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).