(8R,9S,13S,14S,17R)-17-[(E)-2-(6-chloro-3-pyridinyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C25H28ClNO2 — CID 10873278

About (8R,9S,13S,14S,17R)-17-[(E)-2-(6-chloro-3-pyridinyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17R)-17-[(E)-2-(6-chloro-3-pyridinyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 10873278) has the molecular formula C25H28ClNO2 and a molecular weight of 409.96 g/mol. Its IUPAC name is (8R,9S,13S,14S,17R)-17-[(E)-2-(6-chloro-3-pyridinyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,17R)-17-[(E)-2-(6-chloro-3-pyridinyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 10873278
• Molecular Formula: C25H28ClNO2
• Molecular Weight: 409.96 g/mol
• Exact Mass: 409.18
• IUPAC Name: (8R,9S,13S,14S,17R)-17-[(E)-2-(6-chloro-3-pyridinyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/c1ccc(Cl)nc1
• InChI: InChI=1S/C25H28ClNO2/c1-24-11-9-20-19-6-4-18(28)14-17(19)3-5-21(20)22(24)10-13-25(24,29)12-8-16-2-7-23(26)27-15-16/h2,4,6-8,12,14-15,20-22,28-29H,3,5,9-11,13H2,1H3/b12-8+/t20-,21-,22+,24+,25+/m1/s1
• InChIKey: UYPFSEOWDQCDHY-YLSRPGAFSA-N
• XLogP: 5.74
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.96
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17R)-17-[(E)-2-(6-chloro-3-pyridinyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of (8R,9S,13S,14S,17R)-17-[(E)-2-(6-chloro-3-pyridinyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 10873278) is (8R,9S,13S,14S,17R)-17-[(E)-2-(6-chloro-3-pyridinyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for (8R,9S,13S,14S,17R)-17-[(E)-2-(6-chloro-3-pyridinyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for (8R,9S,13S,14S,17R)-17-[(E)-2-(6-chloro-3-pyridinyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/c1ccc(Cl)nc1.

What is the InChIKey of (8R,9S,13S,14S,17R)-17-[(E)-2-(6-chloro-3-pyridinyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is UYPFSEOWDQCDHY-YLSRPGAFSA-N. The full InChI is InChI=1S/C25H28ClNO2/c1-24-11-9-20-19-6-4-18(28)14-17(19)3-5-21(20)22(24)10-13-25(24,29)12-8-16-2-7-23(26)27-15-16/h2,4,6-8,12,14-15,20-22,28-29H,3,5,9-11,13H2,1H3/b12-8+/t20-,21-,22+,24+,25+/m1/s1.

What are the key properties of (8R,9S,13S,14S,17R)-17-[(E)-2-(6-chloro-3-pyridinyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

(8R,9S,13S,14S,17R)-17-[(E)-2-(6-chloro-3-pyridinyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 409.96 g/mol, XLogP of 5.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,17R)-17-[(E)-2-(6-chloro-3-pyridinyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 10873278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).