methyl (2S)-2-[[(2S)-2-[[5-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-2-nitro-phenyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoate

Systemtic Name: methyl (2S)-2-[[(2S)-2-[[5-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-2-nitro-phenyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoate Openeye Name: methyl (2S)-2-[[(2S)-2-[[5-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-2-nitro-phenyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoate CAS Name: (2S)-2-[[(2S)-2-[[[5-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-2-nitrophenyl]methoxy-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-4-methylpentanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[(2S)-2-[[5-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-2-nitrophenyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-4-methylpentanoate Traditional Name: (2S)-2-[[(2S)-2-[[5-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-2-nitro-benzyl]oxycarbonylamino]-4-methyl-pentanoyl]amino]-4-methyl-valeric acid methyl ester Formula: C44H67N3O9 MolecularWeight: 782.01748

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(C)C)C(=O)OC)NC(=O)OCC1=C(C=CC(=C1)OCC(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)OC)C)C)[N+](=O)[O-]

Isomeric SMILES

C[C@H](COC1=CC(=C(C=C1)[N+](=O)[O-])COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OC)C)C

InChI

InChI=1S/C44H67N3O9/c1-26(2)20-37(40(48)45-38(21-27(3)4)41(49)54-9)46-42(50)56-25-29-22-32(11-15-39(29)47(51)52)55-24-28(5)34-13-14-35-33-12-10-30-23-31(53-8)16-18-43(30,6)36(33)17-19-44(34,35)7/h10-11,15,22,26-28,31,33-38H,12-14,16-21,23-25H2,1-9H3,(H,45,48)(H,46,50)/t28-,31+,33+,34-,35+,36+,37+,38+,43+,44-/m1/s1