[2-[[2-[4-[(15,23-ditert-butyl-25,26,27-trimethoxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl)oxy]phenyl]ethyl-methylamino]methyl]phenyl]boronic acid

C51H64BNO9 — CID 102350389

IUPAC[2-[[2-[4-[(15,23-ditert-butyl-25,26,27-trimethoxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl)oxy]phenyl]ethyl-methylamino]methyl]phenyl]boronic acid
SMILESCOc1c2cc(Oc3ccc(CCN(C)Cc4ccccc4B(O)O)cc3)cc1COCc1cc(C(C)(C)C)cc(c1OC)COCc1cc(C(C)(C)C)cc(c1OC)COC2
InChIInChI=1S/C51H64BNO9/c1-50(2,3)42-21-36-28-59-29-37-22-43(51(4,5)6)24-39(48(37)57-9)31-61-33-41-26-45(25-40(49(41)58-10)32-60-30-38(23-42)47(36)56-8)62-44-17-15-34(16-18-44)19-20-53(7)27-35-13-11-12-14-46(35)52(54)55/h11-18,21-26,54-55H,19-20,27-33H2,1-10H3
InChIKeyMYGSOODMISVWBB-UHFFFAOYSA-N
MW845.88 g/mol
LogP8.92
Rot. Bonds11

About [2-[[2-[4-[(15,23-ditert-butyl-25,26,27-trimethoxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl)oxy]phenyl]ethyl-methylamino]methyl]phenyl]boronic acid

[2-[[2-[4-[(15,23-ditert-butyl-25,26,27-trimethoxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl)oxy]phenyl]ethyl-methylamino]methyl]phenyl]boronic acid (PubChem CID 102350389) has the molecular formula C51H64BNO9 and a molecular weight of 845.88 g/mol. Its IUPAC name is [2-[[2-[4-[(15,23-ditert-butyl-25,26,27-trimethoxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl)oxy]phenyl]ethyl-methylamino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[2-[4-[(15,23-ditert-butyl-25,26,27-trimethoxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl)oxy]phenyl]ethyl-methylamino]methyl]phenyl]boronic acid
PubChem CID102350389
Molecular FormulaC51H64BNO9
Molecular Weight845.88 g/mol
Exact Mass845.47
IUPAC Name[2-[[2-[4-[(15,23-ditert-butyl-25,26,27-trimethoxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl)oxy]phenyl]ethyl-methylamino]methyl]phenyl]boronic acid
SMILESCOc1c2cc(Oc3ccc(CCN(C)Cc4ccccc4B(O)O)cc3)cc1COCc1cc(C(C)(C)C)cc(c1OC)COCc1cc(C(C)(C)C)cc(c1OC)COC2
InChIInChI=1S/C51H64BNO9/c1-50(2,3)42-21-36-28-59-29-37-22-43(51(4,5)6)24-39(48(37)57-9)31-61-33-41-26-45(25-40(49(41)58-10)32-60-30-38(23-42)47(36)56-8)62-44-17-15-34(16-18-44)19-20-53(7)27-35-13-11-12-14-46(35)52(54)55/h11-18,21-26,54-55H,19-20,27-33H2,1-10H3
InChIKeyMYGSOODMISVWBB-UHFFFAOYSA-N
XLogP8.92
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.88
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [2-[[2-[4-[(15,23-ditert-butyl-25,26,27-trimethoxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl)oxy]phenyl]ethyl-methylamino]methyl]phenyl]boronic acid with MolForge

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Related Compounds

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[2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid
CID 54970480
7-methoxy-4-[[methyl(2-phenylethyl)amino]methyl]chromen-2-one
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2-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
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N,N-dibutyl-4-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 155579171
CID 140748160
CID 140748160
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2-phenylethanamine
CID 782861
2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid
CID 61418111
tert-butyl N-methyl-N-[2-[4-(3-methylphenoxy)phenyl]ethyl]carbamate
CID 67952576
1-phenyl-2-[(5,11,17,25-tetratert-butyl-27,28,30-triphenacyloxy-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl)oxy]ethanone
CID 15862001

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[4-[(15,23-ditert-butyl-25,26,27-trimethoxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl)oxy]phenyl]ethyl-methylamino]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[2-[4-[(15,23-ditert-butyl-25,26,27-trimethoxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl)oxy]phenyl]ethyl-methylamino]methyl]phenyl]boronic acid (CID 102350389) is [2-[[2-[4-[(15,23-ditert-butyl-25,26,27-trimethoxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl)oxy]phenyl]ethyl-methylamino]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[2-[4-[(15,23-ditert-butyl-25,26,27-trimethoxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl)oxy]phenyl]ethyl-methylamino]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[2-[4-[(15,23-ditert-butyl-25,26,27-trimethoxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl)oxy]phenyl]ethyl-methylamino]methyl]phenyl]boronic acid is COc1c2cc(Oc3ccc(CCN(C)Cc4ccccc4B(O)O)cc3)cc1COCc1cc(C(C)(C)C)cc(c1OC)COCc1cc(C(C)(C)C)cc(c1OC)COC2.
What is the InChIKey of [2-[[2-[4-[(15,23-ditert-butyl-25,26,27-trimethoxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl)oxy]phenyl]ethyl-methylamino]methyl]phenyl]boronic acid?
The InChIKey is MYGSOODMISVWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64BNO9/c1-50(2,3)42-21-36-28-59-29-37-22-43(51(4,5)6)24-39(48(37)57-9)31-61-33-41-26-45(25-40(49(41)58-10)32-60-30-38(23-42)47(36)56-8)62-44-17-15-34(16-18-44)19-20-53(7)27-35-13-11-12-14-46(35)52(54)55/h11-18,21-26,54-55H,19-20,27-33H2,1-10H3.
What are the key properties of [2-[[2-[4-[(15,23-ditert-butyl-25,26,27-trimethoxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl)oxy]phenyl]ethyl-methylamino]methyl]phenyl]boronic acid?
[2-[[2-[4-[(15,23-ditert-butyl-25,26,27-trimethoxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl)oxy]phenyl]ethyl-methylamino]methyl]phenyl]boronic acid has a molecular weight of 845.88 g/mol, XLogP of 8.92, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[4-[(15,23-ditert-butyl-25,26,27-trimethoxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl)oxy]phenyl]ethyl-methylamino]methyl]phenyl]boronic acid is sourced from PubChem (CID 102350389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).