(3S,8R,9S,10R,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene

C23H33N — CID 161013779

About (3S,8R,9S,10R,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene

(3S,8R,9S,10R,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 161013779) has the molecular formula C23H33N and a molecular weight of 323.52 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
• PubChem CID: 161013779
• Molecular Formula: C23H33N
• Molecular Weight: 323.52 g/mol
• Exact Mass: 323.26
• IUPAC Name: (3S,8R,9S,10R,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
• SMILES: [C-]#[N+]/C(C)=C1/CC[C@H]2[C@@H]3CCC4=C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H33N/c1-15-10-12-22(3)17(14-15)6-7-18-20-9-8-19(16(2)24-5)23(20,4)13-11-21(18)22/h14-15,18,20-21H,6-13H2,1-4H3/b19-16-/t15-,18-,20-,21-,22-,23+/m0/s1
• InChIKey: STUCXZRRRPZOTG-VOGKQZTESA-N
• XLogP: 6.78
• TPSA: 4.36 Ų
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	323.52
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene?

The IUPAC name of (3S,8R,9S,10R,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene (CID 161013779) is (3S,8R,9S,10R,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene?

The canonical SMILES for (3S,8R,9S,10R,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene is [C-]#[N+]/C(C)=C1/CC[C@H]2[C@@H]3CCC4=C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,8R,9S,10R,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene?

The InChIKey is STUCXZRRRPZOTG-VOGKQZTESA-N. The full InChI is InChI=1S/C23H33N/c1-15-10-12-22(3)17(14-15)6-7-18-20-9-8-19(16(2)24-5)23(20,4)13-11-21(18)22/h14-15,18,20-21H,6-13H2,1-4H3/b19-16-/t15-,18-,20-,21-,22-,23+/m0/s1.

What are the key properties of (3S,8R,9S,10R,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene?

(3S,8R,9S,10R,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 323.52 g/mol, XLogP of 6.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 161013779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).