11-(2-methoxyethoxy)-22-[2-[6-[5-[2-[22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,8,17,19-tetraoxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C120H140N6O28 — CID 58239702

IUPAC11-(2-methoxyethoxy)-22-[2-[6-[5-[2-[22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,8,17,19-tetraoxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESCCC(CC)N1C(=O)c2ccc3c4c(OCCOC)cc5c6c(ccc(c7c(C#Cc8ccc(-c9ccc(C#Cc%10cc%11c%12c(ccc%13c%14c(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc%15c%16c(ccc(c%10c%12%13)c%16%14)C(=O)N(C(CC)CC)C%15=O)C(=O)N(C(CC)CC)C%11=O)cn9)nc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC)CC)C5=O
InChIInChI=1S/C120H140N6O28/c1-11-81(12-2)123-113(127)89-31-27-87-107-99(153-69-36-136-10)73-95-105-91(115(129)125(119(95)133)83(15-5)16-6)29-25-85(111(105)107)101-79(71-93(117(123)131)103(89)109(87)101)23-19-77-21-33-97(121-75-77)98-34-22-78(76-122-98)20-24-80-72-94-104-90(114(128)124(118(94)132)82(13-3)14-4)32-28-88-108-100(74-96-106-92(30-26-86(112(106)108)102(80)110(88)104)116(130)126(120(96)134)84(17-7)18-8)154-70-68-152-67-66-151-65-64-150-63-62-149-61-60-148-59-58-147-57-56-146-55-54-145-53-52-144-51-50-143-49-48-142-47-46-141-45-44-140-43-42-139-41-40-138-39-38-137-37-35-135-9/h21-22,25-34,71-76,81-84H,11-18,35-70H2,1-10H3
InChIKeyBQFMKXVYSFQNFX-UHFFFAOYSA-N
MW2114.45 g/mol
LogP16.50
Rot. Bonds69

About 11-(2-methoxyethoxy)-22-[2-[6-[5-[2-[22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,8,17,19-tetraoxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

11-(2-methoxyethoxy)-22-[2-[6-[5-[2-[22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,8,17,19-tetraoxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 58239702) has the molecular formula C120H140N6O28 and a molecular weight of 2114.45 g/mol. Its IUPAC name is 11-(2-methoxyethoxy)-22-[2-[6-[5-[2-[22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,8,17,19-tetraoxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name11-(2-methoxyethoxy)-22-[2-[6-[5-[2-[22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,8,17,19-tetraoxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
PubChem CID58239702
Molecular FormulaC120H140N6O28
Molecular Weight2114.45 g/mol
Exact Mass2112.97
IUPAC Name11-(2-methoxyethoxy)-22-[2-[6-[5-[2-[22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,8,17,19-tetraoxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESCCC(CC)N1C(=O)c2ccc3c4c(OCCOC)cc5c6c(ccc(c7c(C#Cc8ccc(-c9ccc(C#Cc%10cc%11c%12c(ccc%13c%14c(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc%15c%16c(ccc(c%10c%12%13)c%16%14)C(=O)N(C(CC)CC)C%15=O)C(=O)N(C(CC)CC)C%11=O)cn9)nc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC)CC)C5=O
InChIInChI=1S/C120H140N6O28/c1-11-81(12-2)123-113(127)89-31-27-87-107-99(153-69-36-136-10)73-95-105-91(115(129)125(119(95)133)83(15-5)16-6)29-25-85(111(105)107)101-79(71-93(117(123)131)103(89)109(87)101)23-19-77-21-33-97(121-75-77)98-34-22-78(76-122-98)20-24-80-72-94-104-90(114(128)124(118(94)132)82(13-3)14-4)32-28-88-108-100(74-96-106-92(30-26-86(112(106)108)102(80)110(88)104)116(130)126(120(96)134)84(17-7)18-8)154-70-68-152-67-66-151-65-64-150-63-62-149-61-60-148-59-58-147-57-56-146-55-54-145-53-52-144-51-50-143-49-48-142-47-46-141-45-44-140-43-42-139-41-40-138-39-38-137-37-35-135-9/h21-22,25-34,71-76,81-84H,11-18,35-70H2,1-10H3
InChIKeyBQFMKXVYSFQNFX-UHFFFAOYSA-N
XLogP16.50
TPSA359.90 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds69
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002114.45
LogP ≤ 516.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 11-(2-methoxyethoxy)-22-[2-[6-[5-[2-[22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,8,17,19-tetraoxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2-methoxyethoxy)-22-[2-[6-[5-[2-[22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,8,17,19-tetraoxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 11-(2-methoxyethoxy)-22-[2-[6-[5-[2-[22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,8,17,19-tetraoxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 58239702) is 11-(2-methoxyethoxy)-22-[2-[6-[5-[2-[22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,8,17,19-tetraoxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 11-(2-methoxyethoxy)-22-[2-[6-[5-[2-[22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,8,17,19-tetraoxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 11-(2-methoxyethoxy)-22-[2-[6-[5-[2-[22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,8,17,19-tetraoxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is CCC(CC)N1C(=O)c2ccc3c4c(OCCOC)cc5c6c(ccc(c7c(C#Cc8ccc(-c9ccc(C#Cc%10cc%11c%12c(ccc%13c%14c(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc%15c%16c(ccc(c%10c%12%13)c%16%14)C(=O)N(C(CC)CC)C%15=O)C(=O)N(C(CC)CC)C%11=O)cn9)nc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC)CC)C5=O.
What is the InChIKey of 11-(2-methoxyethoxy)-22-[2-[6-[5-[2-[22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,8,17,19-tetraoxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The InChIKey is BQFMKXVYSFQNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H140N6O28/c1-11-81(12-2)123-113(127)89-31-27-87-107-99(153-69-36-136-10)73-95-105-91(115(129)125(119(95)133)83(15-5)16-6)29-25-85(111(105)107)101-79(71-93(117(123)131)103(89)109(87)101)23-19-77-21-33-97(121-75-77)98-34-22-78(76-122-98)20-24-80-72-94-104-90(114(128)124(118(94)132)82(13-3)14-4)32-28-88-108-100(74-96-106-92(30-26-86(112(106)108)102(80)110(88)104)116(130)126(120(96)134)84(17-7)18-8)154-70-68-152-67-66-151-65-64-150-63-62-149-61-60-148-59-58-147-57-56-146-55-54-145-53-52-144-51-50-143-49-48-142-47-46-141-45-44-140-43-42-139-41-40-138-39-38-137-37-35-135-9/h21-22,25-34,71-76,81-84H,11-18,35-70H2,1-10H3.
What are the key properties of 11-(2-methoxyethoxy)-22-[2-[6-[5-[2-[22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,8,17,19-tetraoxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
11-(2-methoxyethoxy)-22-[2-[6-[5-[2-[22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,8,17,19-tetraoxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 2114.45 g/mol, XLogP of 16.50, 69 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methoxyethoxy)-22-[2-[6-[5-[2-[22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,8,17,19-tetraoxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 58239702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).