(Q27134399)

N-[(1S,3aR,4S,5aS,7R,8R,8aS,10aS,10bS,10cS)-8-isocyano-1,4,7,8-tetramethylhexadecahydropyren-1-yl]formamide (English)

7 October 2016

chemical formula

C₂₂H₃₄N₂O

1 reference

N-[(1S,3aR,4S,5aS,7R,8R,8aS,10aS,10bS,10cS)-8-isocyano-1,4,7,8-tetramethylhexadecahydropyren-1-yl]formamide (English)

7 October 2016

canonical SMILES

CC1CC2CC(C(C3C2C4C1CCC(C4CC3)(C)NC=O)(C)[N+]#[C-])C

1 reference

N-[(1S,3aR,4S,5aS,7R,8R,8aS,10aS,10bS,10cS)-8-isocyano-1,4,7,8-tetramethylhexadecahydropyren-1-yl]formamide (English)

7 October 2016

isomeric SMILES

C[C@H]1C[C@H]2C[C@H]([C@@]([C@@H]3[C@@H]2[C@@H]4[C@@H]1CC[C@]([C@H]4CC3)(C)NC=O)(C)[N+]#[C-])C

1 reference

N-[(1S,3aR,4S,5aS,7R,8R,8aS,10aS,10bS,10cS)-8-isocyano-1,4,7,8-tetramethylhexadecahydropyren-1-yl]formamide (English)

InChI=1S/C22H34N2O/c1-13-10-15-11-14(2)22(4,23-5)18-7-6-17-20(19(15)18)16(13)8-9-21(17,3)24-12-25/h12-20H,6-11H2,1-4H3,(H,24,25)/t13-,14+,15-,16+,17-,18-,19+,20+,21-,22+/m0/s1

7 October 2016

Identifiers

InChI

1 reference

N-[(1S,3aR,4S,5aS,7R,8R,8aS,10aS,10bS,10cS)-8-isocyano-1,4,7,8-tetramethylhexadecahydropyren-1-yl]formamide (English)

XBSPNOJIQRUQDQ-OXEUSEQRSA-N

7 October 2016

InChIKey

2 references

N-[(1S,3aR,4S,5aS,7R,8R,8aS,10aS,10bS,10cS)-8-isocyano-1,4,7,8-tetramethylhexadecahydropyren-1-yl]formamide (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

N-[(1S,3aR,4S,5aS,7R,8R,8aS,10aS,10bS,10cS)-8-Isocyano-1,4,7,8-tetramethylhexadecahydro-1-pyrenyl]formamide (English)

7 October 2016

2 references

N-[(1S,3aR,4S,5aS,7R,8R,8aS,10aS,10bS,10cS)-8-isocyano-1,4,7,8-tetramethylhexadecahydropyren-1-yl]formamide (English)

matched by identifier from

7 October 2016

InChIKey

XBSPNOJIQRUQDQ-OXEUSEQRSA-N

Reaxys registry number

19756168

1 reference

(1S,3S,4R,7S,8S,11S,12S,13S,15R,20R)-7-formamido-20-isocyanoisocycloamphilectane (English)

7 October 2016

ChEBI ID

65905

mapping relation type

2 references

(1S,3S,4R,7S,8S,11S,12S,13S,15R,20R)-7-formamido-20-isocyanoisocycloamphilectane (English)