[10-[2-[[4-[2-[[3-[[1-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-10-[(1,5-dicarboxy-3-oxoheptan-2-yl)amino]-10-oxo-5-(2-oxoethyl)decan-4-yl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;[10-[2-[[4-[2-[[3-[[5-[[1-[3-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-[2-[[3-carboxy-1-(1,2-dicarboxyethylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;dodecahydrate

C170H246N24O52P6S4+2 — CID 161229643

About [10-[2-[[4-[2-[[3-[[1-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-10-[(1,5-dicarboxy-3-oxoheptan-2-yl)amino]-10-oxo-5-(2-oxoethyl)decan-4-yl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;[10-[2-[[4-[2-[[3-[[5-[[1-[3-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-[2-[[3-carboxy-1-(1,2-dicarboxyethylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;dodecahydrate

[10-[2-[[4-[2-[[3-[[1-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-10-[(1,5-dicarboxy-3-oxoheptan-2-yl)amino]-10-oxo-5-(2-oxoethyl)decan-4-yl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;[10-[2-[[4-[2-[[3-[[5-[[1-[3-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-[2-[[3-carboxy-1-(1,2-dicarboxyethylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;dodecahydrate (PubChem CID 161229643) has the molecular formula C170H246N24O52P6S4+2 and a molecular weight of 3772.07 g/mol. Its IUPAC name is [10-[2-[[4-[2-[[3-[[1-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-10-[(1,5-dicarboxy-3-oxoheptan-2-yl)amino]-10-oxo-5-(2-oxoethyl)decan-4-yl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;[10-[2-[[4-[2-[[3-[[5-[[1-[3-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-[2-[[3-carboxy-1-(1,2-dicarboxyethylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;dodecahydrate.

Molecular Properties

• Compound Name: [10-[2-[[4-[2-[[3-[[1-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-10-[(1,5-dicarboxy-3-oxoheptan-2-yl)amino]-10-oxo-5-(2-oxoethyl)decan-4-yl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;[10-[2-[[4-[2-[[3-[[5-[[1-[3-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-[2-[[3-carboxy-1-(1,2-dicarboxyethylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;dodecahydrate
• PubChem CID: 161229643
• Molecular Formula: C170H246N24O52P6S4+2
• Molecular Weight: 3772.07 g/mol
• Exact Mass: 3769.46
• IUPAC Name: [10-[2-[[4-[2-[[3-[[1-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-10-[(1,5-dicarboxy-3-oxoheptan-2-yl)amino]-10-oxo-5-(2-oxoethyl)decan-4-yl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;[10-[2-[[4-[2-[[3-[[5-[[1-[3-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-[2-[[3-carboxy-1-(1,2-dicarboxyethylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;dodecahydrate
• SMILES: CCCc1cc2c(cc1C)C(c1ccccc1C(=O)N(C)CCCC(=O)NCCNC(=O)c1cccc(C(=O)NC(CCCSSCCC(=O)CCC#Cc3cn([C@H]4CC(O)[C@@H](COPOPOPO)O4)c4ncnc(N)c34)C(CC=O)CCCCC(=O)NC(CC(=O)O)C(=O)CC(CC)C(=O)O)c1)C1C=C(C)/C(=[NH+]/CC)C=C1C2.CCCc1cc2c(cc1C)C(c1ccccc1C(=O)N(C)CCCC(=O)NCCNC(=O)c1cccc(C(=O)NCCCCC(NC(=O)C3CCCN3C(=O)CCSSCCC(=O)CCC#Cc3cn([C@H]4CC(O)[C@@H](COPOPOPO)O4)c4ncnc(N)c34)C(=O)N3CCCC3C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)c1)C1C=C(C)/C(=[NH+]/CC)C=C1C2.O.O.O.O.O.O.O.O.O.O.O.O
• InChI: InChI=1S/C88H113N14O22P3S2.C82H107N10O18P3S2.12H2O/c1-6-18-53-41-57-43-58-44-65(90-7-2)52(4)40-63(58)78(62(57)39-51(53)3)60-23-10-11-24-61(60)86(116)99(5)34-17-28-72(105)91-32-33-93-82(112)55-21-14-20-54(42-55)81(111)92-31-13-12-25-64(87(117)101-36-16-27-69(101)85(115)97-66(45-75(107)108)83(113)98-67(88(118)119)46-76(109)110)96-84(114)68-26-15-35-100(68)73(106)30-38-129-128-37-29-59(103)22-9-8-19-56-48-102(80-77(56)79(89)94-50-95-80)74-47-70(104)71(122-74)49-121-126-124-127-123-125-120;1-7-19-54-40-58-42-59-43-66(84-9-3)51(5)39-64(59)76(63(58)38-50(54)4)61-25-13-14-26-62(61)81(103)91(6)34-17-29-71(97)85-32-33-86-79(101)55-22-16-23-56(41-55)80(102)90-65(53(30-35-93)20-11-15-28-72(98)89-67(45-74(99)100)68(95)44-52(8-2)82(104)105)27-18-36-114-115-37-31-60(94)24-12-10-21-57-47-92(78-75(57)77(83)87-49-88-78)73-46-69(96)70(108-73)48-107-112-110-113-109-111-106;;;;;;;;;;;;/h10-11,14,20-21,23-24,39-42,44,48,50,63-64,66-71,74,78,104,120,125-127H,6-7,9,12-13,15-18,22,25-38,43,45-47,49H2,1-5H3,(H,91,105)(H,92,111)(H,93,112)(H,96,114)(H,97,115)(H,98,113)(H,107,108)(H,109,110)(H,118,119)(H2,89,94,95);13-14,16,22-23,25-26,35,38-41,43,47,49,52-53,64-65,67,69-70,73,76,96,106,111-113H,7-9,11-12,15,17-20,24,27-34,36-37,42,44-46,48H2,1-6H3,(H,85,97)(H,86,101)(H,89,98)(H,90,102)(H,99,100)(H,104,105)(H2,83,87,88);12*1H2/p+2/b90-65+;84-66+;;;;;;;;;;;;/t63?,64?,66?,67?,68?,69?,70?,71-,74-,78?;52?,53?,64?,65?,67?,69?,70-,73-,76?;;;;;;;;;;;;/m11............/s1
• InChIKey: GBQGCLXBVXIKPV-QYJQRVJJSA-P
• XLogP: 5.12
• TPSA: 1301.18 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 47
• Rotatable Bonds: 97
• Heavy Atoms: 256
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3772.07
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-[2-[[4-[2-[[3-[[1-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-10-[(1,5-dicarboxy-3-oxoheptan-2-yl)amino]-10-oxo-5-(2-oxoethyl)decan-4-yl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;[10-[2-[[4-[2-[[3-[[5-[[1-[3-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-[2-[[3-carboxy-1-(1,2-dicarboxyethylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;dodecahydrate?

The IUPAC name of [10-[2-[[4-[2-[[3-[[1-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-10-[(1,5-dicarboxy-3-oxoheptan-2-yl)amino]-10-oxo-5-(2-oxoethyl)decan-4-yl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;[10-[2-[[4-[2-[[3-[[5-[[1-[3-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-[2-[[3-carboxy-1-(1,2-dicarboxyethylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;dodecahydrate (CID 161229643) is [10-[2-[[4-[2-[[3-[[1-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-10-[(1,5-dicarboxy-3-oxoheptan-2-yl)amino]-10-oxo-5-(2-oxoethyl)decan-4-yl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;[10-[2-[[4-[2-[[3-[[5-[[1-[3-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-[2-[[3-carboxy-1-(1,2-dicarboxyethylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;dodecahydrate.

What is the SMILES notation for [10-[2-[[4-[2-[[3-[[1-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-10-[(1,5-dicarboxy-3-oxoheptan-2-yl)amino]-10-oxo-5-(2-oxoethyl)decan-4-yl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;[10-[2-[[4-[2-[[3-[[5-[[1-[3-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-[2-[[3-carboxy-1-(1,2-dicarboxyethylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;dodecahydrate?

The canonical SMILES for [10-[2-[[4-[2-[[3-[[1-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-10-[(1,5-dicarboxy-3-oxoheptan-2-yl)amino]-10-oxo-5-(2-oxoethyl)decan-4-yl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;[10-[2-[[4-[2-[[3-[[5-[[1-[3-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-[2-[[3-carboxy-1-(1,2-dicarboxyethylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;dodecahydrate is CCCc1cc2c(cc1C)C(c1ccccc1C(=O)N(C)CCCC(=O)NCCNC(=O)c1cccc(C(=O)NC(CCCSSCCC(=O)CCC#Cc3cn([C@H]4CC(O)[C@@H](COPOPOPO)O4)c4ncnc(N)c34)C(CC=O)CCCCC(=O)NC(CC(=O)O)C(=O)CC(CC)C(=O)O)c1)C1C=C(C)/C(=[NH+]/CC)C=C1C2.CCCc1cc2c(cc1C)C(c1ccccc1C(=O)N(C)CCCC(=O)NCCNC(=O)c1cccc(C(=O)NCCCCC(NC(=O)C3CCCN3C(=O)CCSSCCC(=O)CCC#Cc3cn([C@H]4CC(O)[C@@H](COPOPOPO)O4)c4ncnc(N)c34)C(=O)N3CCCC3C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)c1)C1C=C(C)/C(=[NH+]/CC)C=C1C2.O.O.O.O.O.O.O.O.O.O.O.O.

What is the InChIKey of [10-[2-[[4-[2-[[3-[[1-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-10-[(1,5-dicarboxy-3-oxoheptan-2-yl)amino]-10-oxo-5-(2-oxoethyl)decan-4-yl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;[10-[2-[[4-[2-[[3-[[5-[[1-[3-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-[2-[[3-carboxy-1-(1,2-dicarboxyethylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;dodecahydrate?

The InChIKey is GBQGCLXBVXIKPV-QYJQRVJJSA-P. The full InChI is InChI=1S/C88H113N14O22P3S2.C82H107N10O18P3S2.12H2O/c1-6-18-53-41-57-43-58-44-65(90-7-2)52(4)40-63(58)78(62(57)39-51(53)3)60-23-10-11-24-61(60)86(116)99(5)34-17-28-72(105)91-32-33-93-82(112)55-21-14-20-54(42-55)81(111)92-31-13-12-25-64(87(117)101-36-16-27-69(101)85(115)97-66(45-75(107)108)83(113)98-67(88(118)119)46-76(109)110)96-84(114)68-26-15-35-100(68)73(106)30-38-129-128-37-29-59(103)22-9-8-19-56-48-102(80-77(56)79(89)94-50-95-80)74-47-70(104)71(122-74)49-121-126-124-127-123-125-120;1-7-19-54-40-58-42-59-43-66(84-9-3)51(5)39-64(59)76(63(58)38-50(54)4)61-25-13-14-26-62(61)81(103)91(6)34-17-29-71(97)85-32-33-86-79(101)55-22-16-23-56(41-55)80(102)90-65(53(30-35-93)20-11-15-28-72(98)89-67(45-74(99)100)68(95)44-52(8-2)82(104)105)27-18-36-114-115-37-31-60(94)24-12-10-21-57-47-92(78-75(57)77(83)87-49-88-78)73-46-69(96)70(108-73)48-107-112-110-113-109-111-106;;;;;;;;;;;;/h10-11,14,20-21,23-24,39-42,44,48,50,63-64,66-71,74,78,104,120,125-127H,6-7,9,12-13,15-18,22,25-38,43,45-47,49H2,1-5H3,(H,91,105)(H,92,111)(H,93,112)(H,96,114)(H,97,115)(H,98,113)(H,107,108)(H,109,110)(H,118,119)(H2,89,94,95);13-14,16,22-23,25-26,35,38-41,43,47,49,52-53,64-65,67,69-70,73,76,96,106,111-113H,7-9,11-12,15,17-20,24,27-34,36-37,42,44-46,48H2,1-6H3,(H,85,97)(H,86,101)(H,89,98)(H,90,102)(H,99,100)(H,104,105)(H2,83,87,88);12*1H2/p+2/b90-65+;84-66+;;;;;;;;;;;;/t63?,64?,66?,67?,68?,69?,70?,71-,74-,78?;52?,53?,64?,65?,67?,69?,70-,73-,76?;;;;;;;;;;;;/m11............/s1.

What are the key properties of [10-[2-[[4-[2-[[3-[[1-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-10-[(1,5-dicarboxy-3-oxoheptan-2-yl)amino]-10-oxo-5-(2-oxoethyl)decan-4-yl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;[10-[2-[[4-[2-[[3-[[5-[[1-[3-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-[2-[[3-carboxy-1-(1,2-dicarboxyethylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;dodecahydrate?

[10-[2-[[4-[2-[[3-[[1-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-10-[(1,5-dicarboxy-3-oxoheptan-2-yl)amino]-10-oxo-5-(2-oxoethyl)decan-4-yl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;[10-[2-[[4-[2-[[3-[[5-[[1-[3-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-[2-[[3-carboxy-1-(1,2-dicarboxyethylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;dodecahydrate has a molecular weight of 3772.07 g/mol, XLogP of 5.12, 97 rotatable bonds, 23 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[2-[[4-[2-[[3-[[1-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-10-[(1,5-dicarboxy-3-oxoheptan-2-yl)amino]-10-oxo-5-(2-oxoethyl)decan-4-yl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;[10-[2-[[4-[2-[[3-[[5-[[1-[3-[[7-[4-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxyphosphanyloxyphosphanyloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-[2-[[3-carboxy-1-(1,2-dicarboxyethylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]benzoyl]amino]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3,6-dimethyl-7-propyl-9,10-dihydro-4aH-anthracen-2-ylidene]-ethylazanium;dodecahydrate is sourced from PubChem (CID 161229643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).