3-O-[3-[3-[2-[[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-[2-(hydroxymethyl)-2-methyl-3-(naphthalene-1-carbonyloxy)propanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl propanedioate

C100H138O59 — CID 102148656

IUPAC3-O-[3-[3-[2-[[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-[2-(hydroxymethyl)-2-methyl-3-(naphthalene-1-carbonyloxy)propanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)OCC(C)(CO)C(=O)OCC(C)(COC(=O)C(C)(CO)COC(=O)CC(=O)OC)C(=O)OCC(COC(=O)C(C)(COC(=O)C(C)(CO)COC(=O)CC(=O)OC)COC(=O)C(C)(CO)COC(=O)CC(=O)OC)(COC(=O)C(C)(COC(=O)C(C)(CO)COC(=O)CC(=O)OC)COC(=O)C(C)(CO)COC(=O)CC(=O)OC)COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)COC(=O)c1cccc2ccccc12
InChIInChI=1S/C100H138O59/c1-88(32-101,33-102)76(123)148-48-96(9,49-155-83(130)95(8,40-109)47-147-75(122)62-25-21-23-60-22-19-20-24-61(60)62)84(131)156-56-100(57-157-85(132)97(10,50-149-77(124)89(2,34-103)41-141-69(116)26-63(110)135-13)51-150-78(125)90(3,35-104)42-142-70(117)27-64(111)136-14,58-158-86(133)98(11,52-151-79(126)91(4,36-105)43-143-71(118)28-65(112)137-15)53-152-80(127)92(5,37-106)44-144-72(119)29-66(113)138-16)59-159-87(134)99(12,54-153-81(128)93(6,38-107)45-145-73(120)30-67(114)139-17)55-154-82(129)94(7,39-108)46-146-74(121)31-68(115)140-18/h19-25,101-109H,26-59H2,1-18H3
InChIKeyBKYGZAXVQIZDGD-UHFFFAOYSA-N
MW2284.14 g/mol
LogP-3.85
Rot. Bonds72

About 3-O-[3-[3-[2-[[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-[2-(hydroxymethyl)-2-methyl-3-(naphthalene-1-carbonyloxy)propanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl propanedioate

3-O-[3-[3-[2-[[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-[2-(hydroxymethyl)-2-methyl-3-(naphthalene-1-carbonyloxy)propanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl propanedioate (PubChem CID 102148656) has the molecular formula C100H138O59 and a molecular weight of 2284.14 g/mol. Its IUPAC name is 3-O-[3-[3-[2-[[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-[2-(hydroxymethyl)-2-methyl-3-(naphthalene-1-carbonyloxy)propanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl propanedioate.

Molecular Properties

Compound Name3-O-[3-[3-[2-[[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-[2-(hydroxymethyl)-2-methyl-3-(naphthalene-1-carbonyloxy)propanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl propanedioate
PubChem CID102148656
Molecular FormulaC100H138O59
Molecular Weight2284.14 g/mol
Exact Mass2282.78
IUPAC Name3-O-[3-[3-[2-[[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-[2-(hydroxymethyl)-2-methyl-3-(naphthalene-1-carbonyloxy)propanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)OCC(C)(CO)C(=O)OCC(C)(COC(=O)C(C)(CO)COC(=O)CC(=O)OC)C(=O)OCC(COC(=O)C(C)(COC(=O)C(C)(CO)COC(=O)CC(=O)OC)COC(=O)C(C)(CO)COC(=O)CC(=O)OC)(COC(=O)C(C)(COC(=O)C(C)(CO)COC(=O)CC(=O)OC)COC(=O)C(C)(CO)COC(=O)CC(=O)OC)COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)COC(=O)c1cccc2ccccc12
InChIInChI=1S/C100H138O59/c1-88(32-101,33-102)76(123)148-48-96(9,49-155-83(130)95(8,40-109)47-147-75(122)62-25-21-23-60-22-19-20-24-61(60)62)84(131)156-56-100(57-157-85(132)97(10,50-149-77(124)89(2,34-103)41-141-69(116)26-63(110)135-13)51-150-78(125)90(3,35-104)42-142-70(117)27-64(111)136-14,58-158-86(133)98(11,52-151-79(126)91(4,36-105)43-143-71(118)28-65(112)137-15)53-152-80(127)92(5,37-106)44-144-72(119)29-66(113)138-16)59-159-87(134)99(12,54-153-81(128)93(6,38-107)45-145-73(120)30-67(114)139-17)55-154-82(129)94(7,39-108)46-146-74(121)31-68(115)140-18/h19-25,101-109H,26-59H2,1-18H3
InChIKeyBKYGZAXVQIZDGD-UHFFFAOYSA-N
XLogP-3.85
TPSA839.57 Ų
H-Bond Donors9
H-Bond Acceptors59
Rotatable Bonds72
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002284.14
LogP ≤ 5-3.85
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1059

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-[3-[3-[2-[[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-[2-(hydroxymethyl)-2-methyl-3-(naphthalene-1-carbonyloxy)propanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl propanedioate with MolForge

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Related Compounds

methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
[3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate
CID 54498561
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
(2-hexyl-2-methyldecyl) naphthalene-1-carboxylate
CID 138503843
methyl 2-(naphthalene-1-carbonylamino)acetate
CID 19789843
1-hydroxyethyl naphthalene-1-carboxylate
CID 70181591
cyanomethyl naphthalene-1-carboxylate
CID 2477503
2-(2-methoxycarbonyl-2-methylbutoxy)carbonylbenzoate
CID 23547431
[(2R)-3-tert-butylperoxy-1-methoxy-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 146164473
methyl 3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]benzoate
CID 86997342
ethyl chrysene-1-carboxylate
CID 86251232
2-methylprop-2-enyl naphthalene-1-carboxylate
CID 22594823

Frequently Asked Questions

What is the IUPAC name of 3-O-[3-[3-[2-[[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-[2-(hydroxymethyl)-2-methyl-3-(naphthalene-1-carbonyloxy)propanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl propanedioate?
The IUPAC name of 3-O-[3-[3-[2-[[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-[2-(hydroxymethyl)-2-methyl-3-(naphthalene-1-carbonyloxy)propanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl propanedioate (CID 102148656) is 3-O-[3-[3-[2-[[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-[2-(hydroxymethyl)-2-methyl-3-(naphthalene-1-carbonyloxy)propanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl propanedioate.
What is the SMILES notation for 3-O-[3-[3-[2-[[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-[2-(hydroxymethyl)-2-methyl-3-(naphthalene-1-carbonyloxy)propanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl propanedioate?
The canonical SMILES for 3-O-[3-[3-[2-[[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-[2-(hydroxymethyl)-2-methyl-3-(naphthalene-1-carbonyloxy)propanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl propanedioate is COC(=O)CC(=O)OCC(C)(CO)C(=O)OCC(C)(COC(=O)C(C)(CO)COC(=O)CC(=O)OC)C(=O)OCC(COC(=O)C(C)(COC(=O)C(C)(CO)COC(=O)CC(=O)OC)COC(=O)C(C)(CO)COC(=O)CC(=O)OC)(COC(=O)C(C)(COC(=O)C(C)(CO)COC(=O)CC(=O)OC)COC(=O)C(C)(CO)COC(=O)CC(=O)OC)COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)COC(=O)c1cccc2ccccc12.
What is the InChIKey of 3-O-[3-[3-[2-[[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-[2-(hydroxymethyl)-2-methyl-3-(naphthalene-1-carbonyloxy)propanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl propanedioate?
The InChIKey is BKYGZAXVQIZDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H138O59/c1-88(32-101,33-102)76(123)148-48-96(9,49-155-83(130)95(8,40-109)47-147-75(122)62-25-21-23-60-22-19-20-24-61(60)62)84(131)156-56-100(57-157-85(132)97(10,50-149-77(124)89(2,34-103)41-141-69(116)26-63(110)135-13)51-150-78(125)90(3,35-104)42-142-70(117)27-64(111)136-14,58-158-86(133)98(11,52-151-79(126)91(4,36-105)43-143-71(118)28-65(112)137-15)53-152-80(127)92(5,37-106)44-144-72(119)29-66(113)138-16)59-159-87(134)99(12,54-153-81(128)93(6,38-107)45-145-73(120)30-67(114)139-17)55-154-82(129)94(7,39-108)46-146-74(121)31-68(115)140-18/h19-25,101-109H,26-59H2,1-18H3.
What are the key properties of 3-O-[3-[3-[2-[[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-[2-(hydroxymethyl)-2-methyl-3-(naphthalene-1-carbonyloxy)propanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl propanedioate?
3-O-[3-[3-[2-[[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-[2-(hydroxymethyl)-2-methyl-3-(naphthalene-1-carbonyloxy)propanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl propanedioate has a molecular weight of 2284.14 g/mol, XLogP of -3.85, 72 rotatable bonds, 9 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[3-[3-[2-[[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-[2-(hydroxymethyl)-2-methyl-3-(naphthalene-1-carbonyloxy)propanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxy-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[2-(hydroxymethyl)-3-(3-methoxy-3-oxopropanoyl)oxy-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl propanedioate is sourced from PubChem (CID 102148656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).