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2-[[8-[[(3S,5R,10S,13R,14S,16S,17R)-16-acetyloxy-10,13-dimethyl-14-oxidanyl-17-(2-oxidanylidenepyran-4-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxidanylidene-octanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

2-[[8-[[(3S,5R,10S,13R,14S,16S,17R)-16-acetyloxy-10,13-dimethyl-14-oxidanyl-17-(2-oxidanylidenepyran-4-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxidanylidene-octanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name:2-[[8-[[(3S,5R,10S,13R,14S,16S,17R)-16-acetyloxy-10,13-dimethyl-14-oxidanyl-17-(2-oxidanylidenepyran-4-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxidanylidene-octanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid
Openeye Name:2-[[8-[[(3S,5R,10S,13R,14S,16S,17R)-16-acetoxy-14-hydroxy-10,13-dimethyl-17-(2-oxopyran-4-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxo-octanoyl]amino]-5-guanidino-pentanoic acid
CAS Name:2-[[8-[[(3S,5R,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(2-oxo-4-pyranyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-1,8-dioxooctyl]amino]-5-(diaminomethylideneamino)pentanoic acid
IUPAC Name:2-[[8-[[(3S,5R,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(2-oxopyran-4-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Traditional Name:2-[[8-[[(3S,5R,10S,13R,14S,16S,17R)-16-acetoxy-14-hydroxy-17-(2-ketopyran-4-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-keto-octanoyl]amino]-5-guanidino-valeric acid
Formula: C40H60N4O10
MolecularWeight: 756.9252
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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=CC(=O)OC=C5)C)C)OC(=O)CCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O)O


Isomeric SMILES

CC(=O)O[C@H]1C[C@@]2(C3CC[C@@H]4C[C@H](CC[C@@]4(C3CC[C@@]2([C@H]1C5=CC(=O)OC=C5)C)C)OC(=O)CCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O)O


InChI

InChI=1S/C40H60N4O10/c1-24(45)53-31-23-40(51)29-13-12-26-22-27(14-17-38(26,2)28(29)15-18-39(40,3)35(31)25-16-20-52-34(48)21-25)54-33(47)11-7-5-4-6-10-32(46)44-30(36(49)50)9-8-19-43-37(41)42/h16,20-21,26-31,35,51H,4-15,17-19,22-23H2,1-3H3,(H,44,46)(H,49,50)(H4,41,42,43)/t26-,27+,28?,29?,30?,31+,35+,38+,39-,40+/m1/s1


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Name: 2-[[8-[[(3S,5R,10S,13R,14S,16S,17R)-16-acetyloxy-10,13-dimethyl-14-oxidanyl-17-(2-oxidanylidenepyran-4-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxidanylidene-octanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

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