2-[3-[[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-bis[3-[bis(azanyl)methylideneamino]propoxy]-10,13-dimethyl-17-[(2R)-5-(octylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]propyl]guanidine

Systemtic Name: 2-[3-[[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-bis[3-[bis(azanyl)methylideneamino]propoxy]-10,13-dimethyl-17-[(2R)-5-(octylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]propyl]guanidine Openeye Name: 2-[3-[[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-bis(3-guanidinopropoxy)-10,13-dimethyl-17-[(1R)-1-methyl-4-(octylamino)butyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]propyl]guanidine CAS Name: 2-[3-[[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-bis[3-(diaminomethylideneamino)propoxy]-10,13-dimethyl-17-[(2R)-5-(octylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]propyl]guanidine IUPAC Name: 2-[3-[[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-bis[3-(diaminomethylideneamino)propoxy]-10,13-dimethyl-17-[(2R)-5-(octylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]propyl]guanidine Traditional Name: 2-[3-[[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-bis(3-guanidinopropoxy)-10,13-dimethyl-17-[(1R)-1-methyl-4-(octylamino)butyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]propyl]guanidine Formula: C44H86N10O3 MolecularWeight: 803.21884

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCNCCCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OCCCN=C(N)N)C)OCCCN=C(N)N)OCCCN=C(N)N)C

Isomeric SMILES

CCCCCCCCNCCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4[C@@]3(CC[C@H](C4)OCCCN=C(N)N)C)OCCCN=C(N)N)OCCCN=C(N)N)C

InChI

InChI=1S/C44H86N10O3/c1-5-6-7-8-9-10-20-51-21-11-15-31(2)34-16-17-35-39-36(30-38(44(34,35)4)57-27-14-24-54-42(49)50)43(3)19-18-33(55-25-12-22-52-40(45)46)28-32(43)29-37(39)56-26-13-23-53-41(47)48/h31-39,51H,5-30H2,1-4H3,(H4,45,46,52)(H4,47,48,53)(H4,49,50,54)/t31-,32?,33-,34-,35+,36+,37-,38+,39+,43+,44-/m1/s1