(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-1-oxo-2-[[(4R)-1-oxo-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]pentyl]amino]-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxo-3-phenylpropyl]amino]propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]propionic acid Formula: C56H83N5O10 MolecularWeight: 986.28572

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C)C(=O)O)NC(=O)CCC(C)C3CCC4C3(C(CC5C4C(CC6C5(CCC(C6)O)C)O)O)C

Isomeric SMILES

C[C@H](CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)O)[C@H]3CCC4[C@@]3([C@H](CC5C4[C@@H](CC6[C@@]5(CC[C@H](C6)O)C)O)O)C

InChI

InChI=1S/C56H83N5O10/c1-31(2)25-42(58-47(65)22-19-33(5)39-20-21-40-48-41(30-46(64)56(39,40)8)55(7)24-23-38(62)28-37(55)29-45(48)63)52(68)61-49(32(3)4)53(69)60-44(27-36-17-13-10-14-18-36)51(67)59-43(26-35-15-11-9-12-16-35)50(66)57-34(6)54(70)71/h9-18,31-34,37-46,48-49,62-64H,19-30H2,1-8H3,(H,57,66)(H,58,65)(H,59,67)(H,60,69)(H,61,68)(H,70,71)/t33-,34+,37?,38-,39-,40?,41?,42+,43+,44+,45-,46+,48?,49+,55+,56-/m1/s1