20-O-(3-azido-2-hydroxypropyl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O-nonakis[3-(diethylamino)-2-hydroxypropyl] 1,1,3,5,7,9,11,13,15,17,20-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,20-decacarboxylate

C108H206N12O30 — CID 118439338

IUPAC20-O-(3-azido-2-hydroxypropyl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O-nonakis[3-(diethylamino)-2-hydroxypropyl] 1,1,3,5,7,9,11,13,15,17,20-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,20-decacarboxylate
SMILESCCN(CC)CC(O)COC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CCC(C)(C)C(=O)OCC(O)CN=[N+]=[N-])C(=O)OCC(O)CN(CC)CC)C(=O)OCC(O)CN(CC)CC)C(=O)OCC(O)CN(CC)CC)C(=O)OCC(O)CN(CC)CC)C(=O)OCC(O)CN(CC)CC)C(=O)OCC(O)CN(CC)CC)C(=O)OCC(O)CN(CC)CC)C(=O)OCC(O)CN(CC)CC
InChIInChI=1S/C108H206N12O30/c1-31-112(32-2)52-80(122)62-142-90(132)100(21,22)71-102(24,92(134)144-64-82(124)54-114(35-5)36-6)73-104(26,94(136)146-66-84(126)56-116(39-9)40-10)75-106(28,96(138)148-68-86(128)58-118(43-13)44-14)77-108(30,98(140)150-70-88(130)60-120(47-17)48-18)78-107(29,97(139)149-69-87(129)59-119(45-15)46-16)76-105(27,95(137)147-67-85(127)57-117(41-11)42-12)74-103(25,93(135)145-65-83(125)55-115(37-7)38-8)72-101(23,91(133)143-63-81(123)53-113(33-3)34-4)50-49-99(19,20)89(131)141-61-79(121)51-110-111-109/h79-88,121-130H,31-78H2,1-30H3
InChIKeyJJPJRVGBYNCTOI-UHFFFAOYSA-N
MW2152.89 g/mol
LogP7.42
Rot. Bonds87

About 20-O-(3-azido-2-hydroxypropyl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O-nonakis[3-(diethylamino)-2-hydroxypropyl] 1,1,3,5,7,9,11,13,15,17,20-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,20-decacarboxylate

20-O-(3-azido-2-hydroxypropyl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O-nonakis[3-(diethylamino)-2-hydroxypropyl] 1,1,3,5,7,9,11,13,15,17,20-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,20-decacarboxylate (PubChem CID 118439338) has the molecular formula C108H206N12O30 and a molecular weight of 2152.89 g/mol. Its IUPAC name is 20-O-(3-azido-2-hydroxypropyl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O-nonakis[3-(diethylamino)-2-hydroxypropyl] 1,1,3,5,7,9,11,13,15,17,20-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,20-decacarboxylate.

Molecular Properties

Compound Name20-O-(3-azido-2-hydroxypropyl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O-nonakis[3-(diethylamino)-2-hydroxypropyl] 1,1,3,5,7,9,11,13,15,17,20-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,20-decacarboxylate
PubChem CID118439338
Molecular FormulaC108H206N12O30
Molecular Weight2152.89 g/mol
Exact Mass2151.50
IUPAC Name20-O-(3-azido-2-hydroxypropyl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O-nonakis[3-(diethylamino)-2-hydroxypropyl] 1,1,3,5,7,9,11,13,15,17,20-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,20-decacarboxylate
SMILESCCN(CC)CC(O)COC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CCC(C)(C)C(=O)OCC(O)CN=[N+]=[N-])C(=O)OCC(O)CN(CC)CC)C(=O)OCC(O)CN(CC)CC)C(=O)OCC(O)CN(CC)CC)C(=O)OCC(O)CN(CC)CC)C(=O)OCC(O)CN(CC)CC)C(=O)OCC(O)CN(CC)CC)C(=O)OCC(O)CN(CC)CC)C(=O)OCC(O)CN(CC)CC
InChIInChI=1S/C108H206N12O30/c1-31-112(32-2)52-80(122)62-142-90(132)100(21,22)71-102(24,92(134)144-64-82(124)54-114(35-5)36-6)73-104(26,94(136)146-66-84(126)56-116(39-9)40-10)75-106(28,96(138)148-68-86(128)58-118(43-13)44-14)77-108(30,98(140)150-70-88(130)60-120(47-17)48-18)78-107(29,97(139)149-69-87(129)59-119(45-15)46-16)76-105(27,95(137)147-67-85(127)57-117(41-11)42-12)74-103(25,93(135)145-65-83(125)55-115(37-7)38-8)72-101(23,91(133)143-63-81(123)53-113(33-3)34-4)50-49-99(19,20)89(131)141-61-79(121)51-110-111-109/h79-88,121-130H,31-78H2,1-30H3
InChIKeyJJPJRVGBYNCTOI-UHFFFAOYSA-N
XLogP7.42
TPSA543.22 Ų
H-Bond Donors10
H-Bond Acceptors40
Rotatable Bonds87
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002152.89
LogP ≤ 57.42
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 20-O-(3-azido-2-hydroxypropyl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O-nonakis[3-(diethylamino)-2-hydroxypropyl] 1,1,3,5,7,9,11,13,15,17,20-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,20-decacarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-O-(3-azido-2-hydroxypropyl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O-nonakis[3-(diethylamino)-2-hydroxypropyl] 1,1,3,5,7,9,11,13,15,17,20-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,20-decacarboxylate?
The IUPAC name of 20-O-(3-azido-2-hydroxypropyl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O-nonakis[3-(diethylamino)-2-hydroxypropyl] 1,1,3,5,7,9,11,13,15,17,20-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,20-decacarboxylate (CID 118439338) is 20-O-(3-azido-2-hydroxypropyl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O-nonakis[3-(diethylamino)-2-hydroxypropyl] 1,1,3,5,7,9,11,13,15,17,20-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,20-decacarboxylate.
What is the SMILES notation for 20-O-(3-azido-2-hydroxypropyl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O-nonakis[3-(diethylamino)-2-hydroxypropyl] 1,1,3,5,7,9,11,13,15,17,20-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,20-decacarboxylate?
The canonical SMILES for 20-O-(3-azido-2-hydroxypropyl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O-nonakis[3-(diethylamino)-2-hydroxypropyl] 1,1,3,5,7,9,11,13,15,17,20-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,20-decacarboxylate is CCN(CC)CC(O)COC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CCC(C)(C)C(=O)OCC(O)CN=[N+]=[N-])C(=O)OCC(O)CN(CC)CC)C(=O)OCC(O)CN(CC)CC)C(=O)OCC(O)CN(CC)CC)C(=O)OCC(O)CN(CC)CC)C(=O)OCC(O)CN(CC)CC)C(=O)OCC(O)CN(CC)CC)C(=O)OCC(O)CN(CC)CC)C(=O)OCC(O)CN(CC)CC.
What is the InChIKey of 20-O-(3-azido-2-hydroxypropyl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O-nonakis[3-(diethylamino)-2-hydroxypropyl] 1,1,3,5,7,9,11,13,15,17,20-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,20-decacarboxylate?
The InChIKey is JJPJRVGBYNCTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H206N12O30/c1-31-112(32-2)52-80(122)62-142-90(132)100(21,22)71-102(24,92(134)144-64-82(124)54-114(35-5)36-6)73-104(26,94(136)146-66-84(126)56-116(39-9)40-10)75-106(28,96(138)148-68-86(128)58-118(43-13)44-14)77-108(30,98(140)150-70-88(130)60-120(47-17)48-18)78-107(29,97(139)149-69-87(129)59-119(45-15)46-16)76-105(27,95(137)147-67-85(127)57-117(41-11)42-12)74-103(25,93(135)145-65-83(125)55-115(37-7)38-8)72-101(23,91(133)143-63-81(123)53-113(33-3)34-4)50-49-99(19,20)89(131)141-61-79(121)51-110-111-109/h79-88,121-130H,31-78H2,1-30H3.
What are the key properties of 20-O-(3-azido-2-hydroxypropyl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O-nonakis[3-(diethylamino)-2-hydroxypropyl] 1,1,3,5,7,9,11,13,15,17,20-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,20-decacarboxylate?
20-O-(3-azido-2-hydroxypropyl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O-nonakis[3-(diethylamino)-2-hydroxypropyl] 1,1,3,5,7,9,11,13,15,17,20-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,20-decacarboxylate has a molecular weight of 2152.89 g/mol, XLogP of 7.42, 87 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 20-O-(3-azido-2-hydroxypropyl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O-nonakis[3-(diethylamino)-2-hydroxypropyl] 1,1,3,5,7,9,11,13,15,17,20-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,20-decacarboxylate is sourced from PubChem (CID 118439338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).