(8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

C29H50 — CID 153422877

About (8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

(8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 153422877) has the molecular formula C29H50 and a molecular weight of 398.72 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
• PubChem CID: 153422877
• Molecular Formula: C29H50
• Molecular Weight: 398.72 g/mol
• Exact Mass: 398.39
• IUPAC Name: (8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
• SMILES: C[C@H](CCC(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(C)(C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H50/c1-20(13-15-26(2,3)4)23-11-12-24-22-10-9-21-19-27(5,6)17-18-28(21,7)25(22)14-16-29(23,24)8/h9,20,22-25H,10-19H2,1-8H3/t20-,22+,23-,24+,25+,28+,29-/m1/s1
• InChIKey: VNPKFBDQIYGWCV-HIKQCKOOSA-N
• XLogP: 9.05
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• 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 (8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?

The IUPAC name of (8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (CID 153422877) is (8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for (8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?

The canonical SMILES for (8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is C[C@H](CCC(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(C)(C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?

The InChIKey is VNPKFBDQIYGWCV-HIKQCKOOSA-N. The full InChI is InChI=1S/C29H50/c1-20(13-15-26(2,3)4)23-11-12-24-22-10-9-21-19-27(5,6)17-18-28(21,7)25(22)14-16-29(23,24)8/h9,20,22-25H,10-19H2,1-8H3/t20-,22+,23-,24+,25+,28+,29-/m1/s1.

What are the key properties of (8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?

(8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 398.72 g/mol, XLogP of 9.05, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 153422877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).