(3aS,3bR,9aR,9bS,11aS)-11a-methyl-1,2,3,3a,3b,4,5,5a,6,7,8,9,9a,9b,10,11-hexadecahydrocyclopenta[i]phenanthridine

C17H29N — CID 141193389

IUPAC(3aS,3bR,9aR,9bS,11aS)-11a-methyl-1,2,3,3a,3b,4,5,5a,6,7,8,9,9a,9b,10,11-hexadecahydrocyclopenta[i]phenanthridine
SMILESC[C@@]12CCC[C@H]1[C@@H]1CNC3CCCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C17H29N/c1-17-9-4-6-15(17)14-11-18-16-7-3-2-5-13(16)12(14)8-10-17/h12-16,18H,2-11H2,1H3/t12-,13-,14-,15+,16?,17+/m1/s1
InChIKeyXUXUHGOJKANKRU-DRNSISSVSA-N
MW247.43 g/mol
LogP3.98
Rot. Bonds

About (3aS,3bR,9aR,9bS,11aS)-11a-methyl-1,2,3,3a,3b,4,5,5a,6,7,8,9,9a,9b,10,11-hexadecahydrocyclopenta[i]phenanthridine

(3aS,3bR,9aR,9bS,11aS)-11a-methyl-1,2,3,3a,3b,4,5,5a,6,7,8,9,9a,9b,10,11-hexadecahydrocyclopenta[i]phenanthridine (PubChem CID 141193389) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bS,11aS)-11a-methyl-1,2,3,3a,3b,4,5,5a,6,7,8,9,9a,9b,10,11-hexadecahydrocyclopenta[i]phenanthridine.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bS,11aS)-11a-methyl-1,2,3,3a,3b,4,5,5a,6,7,8,9,9a,9b,10,11-hexadecahydrocyclopenta[i]phenanthridine
PubChem CID141193389
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name(3aS,3bR,9aR,9bS,11aS)-11a-methyl-1,2,3,3a,3b,4,5,5a,6,7,8,9,9a,9b,10,11-hexadecahydrocyclopenta[i]phenanthridine
SMILESC[C@@]12CCC[C@H]1[C@@H]1CNC3CCCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C17H29N/c1-17-9-4-6-15(17)14-11-18-16-7-3-2-5-13(16)12(14)8-10-17/h12-16,18H,2-11H2,1H3/t12-,13-,14-,15+,16?,17+/m1/s1
InChIKeyXUXUHGOJKANKRU-DRNSISSVSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3aS,3bR,9aR,9bS,11aS)-11a-methyl-1,2,3,3a,3b,4,5,5a,6,7,8,9,9a,9b,10,11-hexadecahydrocyclopenta[i]phenanthridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bS,11aS)-11a-methyl-1,2,3,3a,3b,4,5,5a,6,7,8,9,9a,9b,10,11-hexadecahydrocyclopenta[i]phenanthridine?
The IUPAC name of (3aS,3bR,9aR,9bS,11aS)-11a-methyl-1,2,3,3a,3b,4,5,5a,6,7,8,9,9a,9b,10,11-hexadecahydrocyclopenta[i]phenanthridine (CID 141193389) is (3aS,3bR,9aR,9bS,11aS)-11a-methyl-1,2,3,3a,3b,4,5,5a,6,7,8,9,9a,9b,10,11-hexadecahydrocyclopenta[i]phenanthridine.
What is the SMILES notation for (3aS,3bR,9aR,9bS,11aS)-11a-methyl-1,2,3,3a,3b,4,5,5a,6,7,8,9,9a,9b,10,11-hexadecahydrocyclopenta[i]phenanthridine?
The canonical SMILES for (3aS,3bR,9aR,9bS,11aS)-11a-methyl-1,2,3,3a,3b,4,5,5a,6,7,8,9,9a,9b,10,11-hexadecahydrocyclopenta[i]phenanthridine is C[C@@]12CCC[C@H]1[C@@H]1CNC3CCCC[C@@H]3[C@H]1CC2.
What is the InChIKey of (3aS,3bR,9aR,9bS,11aS)-11a-methyl-1,2,3,3a,3b,4,5,5a,6,7,8,9,9a,9b,10,11-hexadecahydrocyclopenta[i]phenanthridine?
The InChIKey is XUXUHGOJKANKRU-DRNSISSVSA-N. The full InChI is InChI=1S/C17H29N/c1-17-9-4-6-15(17)14-11-18-16-7-3-2-5-13(16)12(14)8-10-17/h12-16,18H,2-11H2,1H3/t12-,13-,14-,15+,16?,17+/m1/s1.
What are the key properties of (3aS,3bR,9aR,9bS,11aS)-11a-methyl-1,2,3,3a,3b,4,5,5a,6,7,8,9,9a,9b,10,11-hexadecahydrocyclopenta[i]phenanthridine?
(3aS,3bR,9aR,9bS,11aS)-11a-methyl-1,2,3,3a,3b,4,5,5a,6,7,8,9,9a,9b,10,11-hexadecahydrocyclopenta[i]phenanthridine has a molecular weight of 247.43 g/mol, XLogP of 3.98, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bS,11aS)-11a-methyl-1,2,3,3a,3b,4,5,5a,6,7,8,9,9a,9b,10,11-hexadecahydrocyclopenta[i]phenanthridine is sourced from PubChem (CID 141193389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).