(10R,13R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

C29H42O2 — CID 23425005

About (10R,13R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

(10R,13R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione (PubChem CID 23425005) has the molecular formula C29H42O2 and a molecular weight of 422.65 g/mol. Its IUPAC name is (10R,13R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione.

Molecular Properties

• Compound Name: (10R,13R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
• PubChem CID: 23425005
• Molecular Formula: C29H42O2
• Molecular Weight: 422.65 g/mol
• Exact Mass: 422.32
• IUPAC Name: (10R,13R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
• SMILES: CCC(/C=C/[C@@H](C)[C@H]1CCC2C3=CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
• InChI: InChI=1S/C29H42O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16-20,23-25H,7,10-15H2,1-6H3/b9-8+/t19-,20?,23-,24?,25?,28-,29-/m1/s1
• InChIKey: KPQRMNLCIZLEFE-VFXFFUQPSA-N
• XLogP: 7.11
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.65
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,13R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?

The IUPAC name of (10R,13R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione (CID 23425005) is (10R,13R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione.

What is the SMILES notation for (10R,13R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?

The canonical SMILES for (10R,13R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione is CCC(/C=C/[C@@H](C)[C@H]1CCC2C3=CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C.

What is the InChIKey of (10R,13R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?

The InChIKey is KPQRMNLCIZLEFE-VFXFFUQPSA-N. The full InChI is InChI=1S/C29H42O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16-20,23-25H,7,10-15H2,1-6H3/b9-8+/t19-,20?,23-,24?,25?,28-,29-/m1/s1.

What are the key properties of (10R,13R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?

(10R,13R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione has a molecular weight of 422.65 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione is sourced from PubChem (CID 23425005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).