(4R,5S,9R,10S,13R,14R,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C29H50 — CID 173263956

About (4R,5S,9R,10S,13R,14R,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(4R,5S,9R,10S,13R,14R,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 173263956) has the molecular formula C29H50 and a molecular weight of 398.72 g/mol. Its IUPAC name is (4R,5S,9R,10S,13R,14R,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (4R,5S,9R,10S,13R,14R,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 173263956
• Molecular Formula: C29H50
• Molecular Weight: 398.72 g/mol
• Exact Mass: 398.39
• IUPAC Name: (4R,5S,9R,10S,13R,14R,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC[C@@H]1CCC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4C3=CC[C@@H]12
• InChI: InChI=1S/C29H50/c1-7-22-12-9-18-28(5)25(22)14-13-23-26-16-15-24(21(4)11-8-10-20(2)3)29(26,6)19-17-27(23)28/h13,20-22,24-27H,7-12,14-19H2,1-6H3/t21-,22-,24-,25+,26+,27+,28+,29-/m1/s1
• InChIKey: IVZXZBNONJKPGL-GZXJXQKYSA-N
• XLogP: 9.05
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.72
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,9R,10S,13R,14R,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (4R,5S,9R,10S,13R,14R,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 173263956) is (4R,5S,9R,10S,13R,14R,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (4R,5S,9R,10S,13R,14R,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (4R,5S,9R,10S,13R,14R,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC[C@@H]1CCC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4C3=CC[C@@H]12.

What is the InChIKey of (4R,5S,9R,10S,13R,14R,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is IVZXZBNONJKPGL-GZXJXQKYSA-N. The full InChI is InChI=1S/C29H50/c1-7-22-12-9-18-28(5)25(22)14-13-23-26-16-15-24(21(4)11-8-10-20(2)3)29(26,6)19-17-27(23)28/h13,20-22,24-27H,7-12,14-19H2,1-6H3/t21-,22-,24-,25+,26+,27+,28+,29-/m1/s1.

What are the key properties of (4R,5S,9R,10S,13R,14R,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

(4R,5S,9R,10S,13R,14R,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 398.72 g/mol, XLogP of 9.05, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,9R,10S,13R,14R,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 173263956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).