methyl 6-[[6-(3-azidopropoxy)-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-(4-oxopentanoyloxy)-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]oxane-2-carboxylate

C135H171Cl12N7O47Si4 — CID 177454709

About methyl 6-[[6-(3-azidopropoxy)-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-(4-oxopentanoyloxy)-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]oxane-2-carboxylate

methyl 6-[[6-(3-azidopropoxy)-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-(4-oxopentanoyloxy)-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]oxane-2-carboxylate (PubChem CID 177454709) has the molecular formula C135H171Cl12N7O47Si4 and a molecular weight of 3181.63 g/mol. Its IUPAC name is methyl 6-[[6-(3-azidopropoxy)-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-(4-oxopentanoyloxy)-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[6-(3-azidopropoxy)-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-(4-oxopentanoyloxy)-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]oxane-2-carboxylate
• PubChem CID: 177454709
• Molecular Formula: C135H171Cl12N7O47Si4
• Molecular Weight: 3181.63 g/mol
• Exact Mass: 3173.65
• IUPAC Name: methyl 6-[[6-(3-azidopropoxy)-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-(4-oxopentanoyloxy)-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]oxane-2-carboxylate
• SMILES: COC(=O)C1OC(OC2C(NC(=O)C(Cl)(Cl)Cl)C(OCCCN=[N+]=[N-])OC3CO[Si](C(C)(C)C)(C(C)(C)C)OC32)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC1OC2CO[Si](C(C)(C)C)(C(C)(C)C)OC2C(OC2OC(C(=O)OC)C(OC3OC4CO[Si](C(C)(C)C)(C(C)(C)C)OC4C(OC4OC(C(=O)OC)C(OC5OC6CO[Si](C(C)(C)C)(C(C)(C)C)OC6C(OC(=O)CCC(C)=O)C5NC(=O)C(Cl)(Cl)Cl)C(OC(=O)c5ccccc5)C4OC(=O)c4ccccc4)C3NC(=O)C(Cl)(Cl)Cl)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C1NC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C135H171Cl12N7O47Si4/c1-68(155)60-61-79(156)182-88-81(151-121(167)133(139,140)141)114(179-76-65-175-202(124(2,3)4,125(5,6)7)198-84(76)88)192-92-95(183-104(157)69-48-35-29-36-49-69)102(187-108(161)73-56-43-33-44-57-73)118(196-98(92)110(163)170-26)190-90-83(153-123(169)135(145,146)147)116(181-78-67-177-204(128(14,15)16,129(17,18)19)200-86(78)90)194-94-97(185-106(159)71-52-39-31-40-53-71)103(188-109(162)74-58-45-34-46-59-74)119(197-100(94)112(165)172-28)191-91-82(152-122(168)134(142,143)144)115(180-77-66-176-205(130(20,21)22,131(23,24)25)201-87(77)91)193-93-96(184-105(158)70-50-37-30-38-51-70)101(186-107(160)72-54-41-32-42-55-72)117(195-99(93)111(164)171-27)189-89-80(150-120(166)132(136,137)138)113(173-63-47-62-149-154-148)178-75-64-174-203(126(8,9)10,127(11,12)13)199-85(75)89/h29-46,48-59,75-78,80-103,113-119H,47,60-67H2,1-28H3,(H,150,166)(H,151,167)(H,152,168)(H,153,169)
• InChIKey: YGYANRMYQFXMDO-UHFFFAOYSA-N
• XLogP: 20.49
• TPSA: 648.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 48
• Rotatable Bonds: 40
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3181.63
LogP ≤ 5	20.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[6-(3-azidopropoxy)-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-(4-oxopentanoyloxy)-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]oxane-2-carboxylate?

The IUPAC name of methyl 6-[[6-(3-azidopropoxy)-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-(4-oxopentanoyloxy)-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]oxane-2-carboxylate (CID 177454709) is methyl 6-[[6-(3-azidopropoxy)-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-(4-oxopentanoyloxy)-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]oxane-2-carboxylate.

What is the SMILES notation for methyl 6-[[6-(3-azidopropoxy)-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-(4-oxopentanoyloxy)-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]oxane-2-carboxylate?

The canonical SMILES for methyl 6-[[6-(3-azidopropoxy)-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-(4-oxopentanoyloxy)-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]oxane-2-carboxylate is COC(=O)C1OC(OC2C(NC(=O)C(Cl)(Cl)Cl)C(OCCCN=[N+]=[N-])OC3CO[Si](C(C)(C)C)(C(C)(C)C)OC32)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC1OC2CO[Si](C(C)(C)C)(C(C)(C)C)OC2C(OC2OC(C(=O)OC)C(OC3OC4CO[Si](C(C)(C)C)(C(C)(C)C)OC4C(OC4OC(C(=O)OC)C(OC5OC6CO[Si](C(C)(C)C)(C(C)(C)C)OC6C(OC(=O)CCC(C)=O)C5NC(=O)C(Cl)(Cl)Cl)C(OC(=O)c5ccccc5)C4OC(=O)c4ccccc4)C3NC(=O)C(Cl)(Cl)Cl)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C1NC(=O)C(Cl)(Cl)Cl.

What is the InChIKey of methyl 6-[[6-(3-azidopropoxy)-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-(4-oxopentanoyloxy)-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]oxane-2-carboxylate?

The InChIKey is YGYANRMYQFXMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C135H171Cl12N7O47Si4/c1-68(155)60-61-79(156)182-88-81(151-121(167)133(139,140)141)114(179-76-65-175-202(124(2,3)4,125(5,6)7)198-84(76)88)192-92-95(183-104(157)69-48-35-29-36-49-69)102(187-108(161)73-56-43-33-44-57-73)118(196-98(92)110(163)170-26)190-90-83(153-123(169)135(145,146)147)116(181-78-67-177-204(128(14,15)16,129(17,18)19)200-86(78)90)194-94-97(185-106(159)71-52-39-31-40-53-71)103(188-109(162)74-58-45-34-46-59-74)119(197-100(94)112(165)172-28)191-91-82(152-122(168)134(142,143)144)115(180-77-66-176-205(130(20,21)22,131(23,24)25)201-87(77)91)193-93-96(184-105(158)70-50-37-30-38-51-70)101(186-107(160)72-54-41-32-42-55-72)117(195-99(93)111(164)171-27)189-89-80(150-120(166)132(136,137)138)113(173-63-47-62-149-154-148)178-75-64-174-203(126(8,9)10,127(11,12)13)199-85(75)89/h29-46,48-59,75-78,80-103,113-119H,47,60-67H2,1-28H3,(H,150,166)(H,151,167)(H,152,168)(H,153,169).

What are the key properties of methyl 6-[[6-(3-azidopropoxy)-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-(4-oxopentanoyloxy)-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]oxane-2-carboxylate?

methyl 6-[[6-(3-azidopropoxy)-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-(4-oxopentanoyloxy)-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]oxane-2-carboxylate has a molecular weight of 3181.63 g/mol, XLogP of 20.49, 40 rotatable bonds, 4 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[6-(3-azidopropoxy)-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-[3,4-dibenzoyloxy-5-[[2,2-ditert-butyl-8-(4-oxopentanoyloxy)-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-6-methoxycarbonyloxan-2-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]oxane-2-carboxylate is sourced from PubChem (CID 177454709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).