[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 5-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoate

C185H232N18O50S6 — CID 159174923

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 5-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 5-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoate (PubChem CID 159174923) has the molecular formula C185H232N18O50S6 and a molecular weight of 3700.37 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 5-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 5-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 159174923
• Molecular Formula: C185H232N18O50S6
• Molecular Weight: 3700.37 g/mol
• Exact Mass: 3697.45
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 5-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoate
• SMILES: CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)OCCSSCCC(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H]3CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC4=CCc5ccccc54)NC(=O)[C@H](Cc4ccccc4)CC3=O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CCc4ccccc42)NC(=O)[C@H](Cc2ccccc2)CC1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C102H131N9O27S4.C83H101N9O23S2/c1-57-76(52-102(129)87(136-94(125)65-36-23-16-24-37-65)85-100(10,86(118)83(131-12)80(57)99(102,8)9)77(130-11)51-78-101(85,56-133-78)137-60(4)115)134-95(126)84(82(64-34-21-15-22-35-64)111-96(127)138-98(5,6)7)135-97(128)132-44-46-140-139-45-42-79(117)104-70(48-62-31-19-14-20-32-62)90(121)108-73-54-141-142-55-74(92(123)107-72(53-112)58(2)113)109-93(124)81(59(3)114)110-89(120)69(39-27-28-43-103)105-91(122)71(49-66-41-40-63-33-25-26-38-68(63)66)106-88(119)67(50-75(73)116)47-61-29-17-13-18-30-61;1-42(94)57(38-93)89-81(109)59-41-117-116-40-58(60(96)34-49(31-45-17-7-5-8-18-45)77(105)88-56(33-48-29-28-47-21-11-12-22-50(47)48)80(108)87-54(24-13-14-30-84)78(106)92-71(43(2)95)82(110)91-59)90-79(107)55(32-46-19-9-6-10-20-46)86-64(98)26-16-27-65(99)113-39-63(97)83(111)36-52-68(62(37-83)115-66-35-53(85)72(100)44(3)114-66)76(104)70-69(74(52)102)73(101)51-23-15-25-61(112-4)67(51)75(70)103/h13-26,29-38,41,58-59,67,69-74,76-78,81-85,87,112-114,129H,27-28,39-40,42-56,103H2,1-12H3,(H,104,117)(H,105,122)(H,106,119)(H,107,123)(H,108,121)(H,109,124)(H,110,120)(H,111,127);5-12,15,17-23,25,29,42-44,49,53-59,62,66,71-72,93-95,100,102,104,111H,13-14,16,24,26-28,30-41,84-85H2,1-4H3,(H,86,98)(H,87,108)(H,88,105)(H,89,109)(H,90,107)(H,91,110)(H,92,106)/t58-,59-,67-,69+,70-,71-,72-,73+,74+,76+,77+,78-,81+,82+,83-,84-,85+,87+,100-,101+,102-;42-,43-,44+,49-,53+,54+,55-,56-,57-,58+,59+,62+,66+,71+,72-,83+/m11/s1
• InChIKey: KMDQTNVNXXZUPM-YZELPSRCSA-N
• XLogP: 8.75
• TPSA: 1044.85 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 59
• Rotatable Bonds: 64
• Heavy Atoms: 259
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3700.37
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	59

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 5-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 5-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoate (CID 159174923) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 5-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 5-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 5-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoate is CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)OCCSSCCC(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H]3CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC4=CCc5ccccc54)NC(=O)[C@H](Cc4ccccc4)CC3=O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CCc4ccccc42)NC(=O)[C@H](Cc2ccccc2)CC1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 5-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoate?

The InChIKey is KMDQTNVNXXZUPM-YZELPSRCSA-N. The full InChI is InChI=1S/C102H131N9O27S4.C83H101N9O23S2/c1-57-76(52-102(129)87(136-94(125)65-36-23-16-24-37-65)85-100(10,86(118)83(131-12)80(57)99(102,8)9)77(130-11)51-78-101(85,56-133-78)137-60(4)115)134-95(126)84(82(64-34-21-15-22-35-64)111-96(127)138-98(5,6)7)135-97(128)132-44-46-140-139-45-42-79(117)104-70(48-62-31-19-14-20-32-62)90(121)108-73-54-141-142-55-74(92(123)107-72(53-112)58(2)113)109-93(124)81(59(3)114)110-89(120)69(39-27-28-43-103)105-91(122)71(49-66-41-40-63-33-25-26-38-68(63)66)106-88(119)67(50-75(73)116)47-61-29-17-13-18-30-61;1-42(94)57(38-93)89-81(109)59-41-117-116-40-58(60(96)34-49(31-45-17-7-5-8-18-45)77(105)88-56(33-48-29-28-47-21-11-12-22-50(47)48)80(108)87-54(24-13-14-30-84)78(106)92-71(43(2)95)82(110)91-59)90-79(107)55(32-46-19-9-6-10-20-46)86-64(98)26-16-27-65(99)113-39-63(97)83(111)36-52-68(62(37-83)115-66-35-53(85)72(100)44(3)114-66)76(104)70-69(74(52)102)73(101)51-23-15-25-61(112-4)67(51)75(70)103/h13-26,29-38,41,58-59,67,69-74,76-78,81-85,87,112-114,129H,27-28,39-40,42-56,103H2,1-12H3,(H,104,117)(H,105,122)(H,106,119)(H,107,123)(H,108,121)(H,109,124)(H,110,120)(H,111,127);5-12,15,17-23,25,29,42-44,49,53-59,62,66,71-72,93-95,100,102,104,111H,13-14,16,24,26-28,30-41,84-85H2,1-4H3,(H,86,98)(H,87,108)(H,88,105)(H,89,109)(H,90,107)(H,91,110)(H,92,106)/t58-,59-,67-,69+,70-,71-,72-,73+,74+,76+,77+,78-,81+,82+,83-,84-,85+,87+,100-,101+,102-;42-,43-,44+,49-,53+,54+,55-,56-,57-,58+,59+,62+,66+,71+,72-,83+/m11/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 5-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 5-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 3700.37 g/mol, XLogP of 8.75, 64 rotatable bonds, 29 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 5-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 159174923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).