(5R,8S,9S,10S,13R,14S,16S)-16-(3-chloro-4-methylphenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C26H37ClO — CID 140972269

About (5R,8S,9S,10S,13R,14S,16S)-16-(3-chloro-4-methylphenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(5R,8S,9S,10S,13R,14S,16S)-16-(3-chloro-4-methylphenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 140972269) has the molecular formula C26H37ClO and a molecular weight of 401.03 g/mol. Its IUPAC name is (5R,8S,9S,10S,13R,14S,16S)-16-(3-chloro-4-methylphenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (5R,8S,9S,10S,13R,14S,16S)-16-(3-chloro-4-methylphenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 140972269
• Molecular Formula: C26H37ClO
• Molecular Weight: 401.03 g/mol
• Exact Mass: 400.25
• IUPAC Name: (5R,8S,9S,10S,13R,14S,16S)-16-(3-chloro-4-methylphenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: Cc1ccc(O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2)cc1Cl
• InChI: InChI=1S/C26H37ClO/c1-17-7-9-19(15-24(17)27)28-20-14-23-21-10-8-18-6-4-5-12-26(18,3)22(21)11-13-25(23,2)16-20/h7,9,15,18,20-23H,4-6,8,10-14,16H2,1-3H3/t18-,20+,21-,22+,23+,25-,26+/m1/s1
• InChIKey: SVGCELIFFFRQNP-YYHYYALCSA-N
• XLogP: 7.83
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.03
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9S,10S,13R,14S,16S)-16-(3-chloro-4-methylphenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (5R,8S,9S,10S,13R,14S,16S)-16-(3-chloro-4-methylphenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 140972269) is (5R,8S,9S,10S,13R,14S,16S)-16-(3-chloro-4-methylphenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (5R,8S,9S,10S,13R,14S,16S)-16-(3-chloro-4-methylphenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (5R,8S,9S,10S,13R,14S,16S)-16-(3-chloro-4-methylphenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is Cc1ccc(O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2)cc1Cl.

What is the InChIKey of (5R,8S,9S,10S,13R,14S,16S)-16-(3-chloro-4-methylphenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is SVGCELIFFFRQNP-YYHYYALCSA-N. The full InChI is InChI=1S/C26H37ClO/c1-17-7-9-19(15-24(17)27)28-20-14-23-21-10-8-18-6-4-5-12-26(18,3)22(21)11-13-25(23,2)16-20/h7,9,15,18,20-23H,4-6,8,10-14,16H2,1-3H3/t18-,20+,21-,22+,23+,25-,26+/m1/s1.

What are the key properties of (5R,8S,9S,10S,13R,14S,16S)-16-(3-chloro-4-methylphenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

(5R,8S,9S,10S,13R,14S,16S)-16-(3-chloro-4-methylphenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 401.03 g/mol, XLogP of 7.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,9S,10S,13R,14S,16S)-16-(3-chloro-4-methylphenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 140972269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).