5-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3S,6R)-6-[[(1S,3S)-10-methoxy-3,5,12-tris(oxidanyl)-3-(2-oxidanylethanoyl)-6,11-bis(oxidanylidene)-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-3-oxidanyl-oxan-4-yl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-2-cyclohexyl-ethanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]-4-oxidanyl-pyrrolidin-2-yl]-5-oxidanylidene-pentanoic acid

Systemtic Name: 5-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3S,6R)-6-[[(1S,3S)-10-methoxy-3,5,12-tris(oxidanyl)-3-(2-oxidanylethanoyl)-6,11-bis(oxidanylidene)-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-3-oxidanyl-oxan-4-yl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-2-cyclohexyl-ethanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]-4-oxidanyl-pyrrolidin-2-yl]-5-oxidanylidene-pentanoic acid Openeye Name: 5-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]tetrahydropyran-4-yl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-oxo-pentanoyl]amino]-2-cyclohexyl-acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]-4-hydroxy-pyrrolidin-2-yl]-5-oxo-pentanoic acid CAS Name: 5-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxy-1-oxoethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-oxanyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-2-cyclohexyl-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]-4-hydroxy-2-pyrrolidinyl]-5-oxopentanoic acid IUPAC Name: 5-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-cyclohexylacetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]-4-hydroxypyrrolidin-2-yl]-5-oxopentanoic acid Traditional Name: 5-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S,6R)-6-[[(1S,3S)-3-glycoloyl-3,5,12-trihydroxy-6,11-diketo-10-methoxy-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyl-tetrahydropyran-4-yl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-keto-pentanoyl]amino]-2-cyclohexyl-acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]-4-hydroxy-pyrrolidin-2-yl]-5-keto-valeric acid Formula: C64H88N8O24 MolecularWeight: 1353.42272

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(C6CCCCC6)C(=O)NC(CO)C(=O)NC(C)C(=O)N7CC(CC7C(=O)CCCC(=O)O)O)O

Isomeric SMILES

C[C@H]1[C@H](C(C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C6CCCCC6)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N7C[C@@H](C[C@H]7C(=O)CCCC(=O)O)O)O

InChI

InChI=1S/C64H88N8O24/c1-28(2)19-37(67-36-21-47(95-30(4)53(36)82)96-43-23-64(93,44(78)27-75)22-34-49(43)57(86)51-50(55(34)84)54(83)33-13-9-15-42(94-5)48(33)56(51)85)59(88)69-39(26-74)61(90)68-35(17-18-45(65)79)58(87)71-52(31-11-7-6-8-12-31)62(91)70-38(25-73)60(89)66-29(3)63(92)72-24-32(76)20-40(72)41(77)14-10-16-46(80)81/h9,13,15,28-32,35-40,43,47,52-53,67,73-76,82,84,86,93H,6-8,10-12,14,16-27H2,1-5H3,(H2,65,79)(H,66,89)(H,68,90)(H,69,88)(H,70,91)(H,71,87)(H,80,81)/t29-,30-,32+,35-,36?,37-,38-,39-,40-,43-,47-,52?,53+,64-/m0/s1