2-[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,4,5-tris[(3,4,5-trioctadecoxyphenyl)methoxy]phenyl]methyl]butanedioic acid

C225H384N2O23 — CID 154439347

IUPAC2-[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,4,5-tris[(3,4,5-trioctadecoxyphenyl)methoxy]phenyl]methyl]butanedioic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cc(COc2cc(CC(CC(=O)O)(C(=O)O)[C@]3(O)C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)cc(OCc3cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c3)c2OCc2cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C225H384N2O23/c1-13-22-31-40-49-58-67-76-85-94-103-112-121-130-139-151-170-237-205-181-197(182-206(238-171-152-140-131-122-113-104-95-86-77-68-59-50-41-32-23-14-2)216(205)243-176-157-145-136-127-118-109-100-91-82-73-64-55-46-37-28-19-7)191-246-211-179-196(187-223(221(231)232,189-215(228)229)224(234)188-214(227-190-195(10)220(230)226-222(227)233)250-213(224)194-249-225(200-160-149-148-150-161-200,201-162-166-203(235-11)167-163-201)202-164-168-204(236-12)169-165-202)180-212(247-192-198-183-207(239-172-153-141-132-123-114-105-96-87-78-69-60-51-42-33-24-15-3)217(244-177-158-146-137-128-119-110-101-92-83-74-65-56-47-38-29-20-8)208(184-198)240-173-154-142-133-124-115-106-97-88-79-70-61-52-43-34-25-16-4)219(211)248-193-199-185-209(241-174-155-143-134-125-116-107-98-89-80-71-62-53-44-35-26-17-5)218(245-178-159-147-138-129-120-111-102-93-84-75-66-57-48-39-30-21-9)210(186-199)242-175-156-144-135-126-117-108-99-90-81-72-63-54-45-36-27-18-6/h148-150,160-169,179-186,190,213-214,234H,13-147,151-159,170-178,187-189,191-194H2,1-12H3,(H,228,229)(H,231,232)(H,226,230,233)/t213-,214-,223?,224+/m1/s1
InChIKeyGXGRAHANXNWDOU-YVZARUDWSA-N
MW3485.54 g/mol
LogP69.18
Rot. Bonds186

About 2-[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,4,5-tris[(3,4,5-trioctadecoxyphenyl)methoxy]phenyl]methyl]butanedioic acid

2-[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,4,5-tris[(3,4,5-trioctadecoxyphenyl)methoxy]phenyl]methyl]butanedioic acid (PubChem CID 154439347) has the molecular formula C225H384N2O23 and a molecular weight of 3485.54 g/mol. Its IUPAC name is 2-[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,4,5-tris[(3,4,5-trioctadecoxyphenyl)methoxy]phenyl]methyl]butanedioic acid.

Molecular Properties

Compound Name2-[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,4,5-tris[(3,4,5-trioctadecoxyphenyl)methoxy]phenyl]methyl]butanedioic acid
PubChem CID154439347
Molecular FormulaC225H384N2O23
Molecular Weight3485.54 g/mol
Exact Mass3482.89
IUPAC Name2-[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,4,5-tris[(3,4,5-trioctadecoxyphenyl)methoxy]phenyl]methyl]butanedioic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cc(COc2cc(CC(CC(=O)O)(C(=O)O)[C@]3(O)C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)cc(OCc3cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c3)c2OCc2cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C225H384N2O23/c1-13-22-31-40-49-58-67-76-85-94-103-112-121-130-139-151-170-237-205-181-197(182-206(238-171-152-140-131-122-113-104-95-86-77-68-59-50-41-32-23-14-2)216(205)243-176-157-145-136-127-118-109-100-91-82-73-64-55-46-37-28-19-7)191-246-211-179-196(187-223(221(231)232,189-215(228)229)224(234)188-214(227-190-195(10)220(230)226-222(227)233)250-213(224)194-249-225(200-160-149-148-150-161-200,201-162-166-203(235-11)167-163-201)202-164-168-204(236-12)169-165-202)180-212(247-192-198-183-207(239-172-153-141-132-123-114-105-96-87-78-69-60-51-42-33-24-15-3)217(244-177-158-146-137-128-119-110-101-92-83-74-65-56-47-38-29-20-8)208(184-198)240-173-154-142-133-124-115-106-97-88-79-70-61-52-43-34-25-16-4)219(211)248-193-199-185-209(241-174-155-143-134-125-116-107-98-89-80-71-62-53-44-35-26-17-5)218(245-178-159-147-138-129-120-111-102-93-84-75-66-57-48-39-30-21-9)210(186-199)242-175-156-144-135-126-117-108-99-90-81-72-63-54-45-36-27-18-6/h148-150,160-169,179-186,190,213-214,234H,13-147,151-159,170-178,187-189,191-194H2,1-12H3,(H,228,229)(H,231,232)(H,226,230,233)/t213-,214-,223?,224+/m1/s1
InChIKeyGXGRAHANXNWDOU-YVZARUDWSA-N
XLogP69.18
TPSA297.37 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds186
Heavy Atoms250
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003485.54
LogP ≤ 569.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,4,5-tris[(3,4,5-trioctadecoxyphenyl)methoxy]phenyl]methyl]butanedioic acid with MolForge

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Related Compounds

2-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-(3,4,5-trioctadecoxybenzoyl)oxyacetic acid
CID 146302818
[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate
CID 153328112
2-[(2S,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,5-di(docosoxy)phenyl]methyl]butanedioic acid
CID 89184326
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15405114
[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate
CID 153328110
1-[(2R,4R,5R)-4-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15405115
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecyl hydrogen phosphite
CID 11147235
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[2-[(3,4,5-trioctadecoxybenzoyl)amino]ethylamino]butanoate
CID 102100226
[(2S,3S,5R)-3-[1-[(2S,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-1,2-dicarboxy-3-(3,4,5-trioctadecoxyphenyl)propan-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxysulfinyl-(2-cyanoethyl)phosphanium
CID 173487355
3-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl benzoate
CID 10842484
1-[(2R,4S,5R)-4-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-triethylsilyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10652728
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,4,5-tris[(3,4,5-trioctadecoxyphenyl)methoxy]phenyl]methyl]butanedioic acid?
The IUPAC name of 2-[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,4,5-tris[(3,4,5-trioctadecoxyphenyl)methoxy]phenyl]methyl]butanedioic acid (CID 154439347) is 2-[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,4,5-tris[(3,4,5-trioctadecoxyphenyl)methoxy]phenyl]methyl]butanedioic acid.
What is the SMILES notation for 2-[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,4,5-tris[(3,4,5-trioctadecoxyphenyl)methoxy]phenyl]methyl]butanedioic acid?
The canonical SMILES for 2-[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,4,5-tris[(3,4,5-trioctadecoxyphenyl)methoxy]phenyl]methyl]butanedioic acid is CCCCCCCCCCCCCCCCCCOc1cc(COc2cc(CC(CC(=O)O)(C(=O)O)[C@]3(O)C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)cc(OCc3cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c3)c2OCc2cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,4,5-tris[(3,4,5-trioctadecoxyphenyl)methoxy]phenyl]methyl]butanedioic acid?
The InChIKey is GXGRAHANXNWDOU-YVZARUDWSA-N. The full InChI is InChI=1S/C225H384N2O23/c1-13-22-31-40-49-58-67-76-85-94-103-112-121-130-139-151-170-237-205-181-197(182-206(238-171-152-140-131-122-113-104-95-86-77-68-59-50-41-32-23-14-2)216(205)243-176-157-145-136-127-118-109-100-91-82-73-64-55-46-37-28-19-7)191-246-211-179-196(187-223(221(231)232,189-215(228)229)224(234)188-214(227-190-195(10)220(230)226-222(227)233)250-213(224)194-249-225(200-160-149-148-150-161-200,201-162-166-203(235-11)167-163-201)202-164-168-204(236-12)169-165-202)180-212(247-192-198-183-207(239-172-153-141-132-123-114-105-96-87-78-69-60-51-42-33-24-15-3)217(244-177-158-146-137-128-119-110-101-92-83-74-65-56-47-38-29-20-8)208(184-198)240-173-154-142-133-124-115-106-97-88-79-70-61-52-43-34-25-16-4)219(211)248-193-199-185-209(241-174-155-143-134-125-116-107-98-89-80-71-62-53-44-35-26-17-5)218(245-178-159-147-138-129-120-111-102-93-84-75-66-57-48-39-30-21-9)210(186-199)242-175-156-144-135-126-117-108-99-90-81-72-63-54-45-36-27-18-6/h148-150,160-169,179-186,190,213-214,234H,13-147,151-159,170-178,187-189,191-194H2,1-12H3,(H,228,229)(H,231,232)(H,226,230,233)/t213-,214-,223?,224+/m1/s1.
What are the key properties of 2-[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,4,5-tris[(3,4,5-trioctadecoxyphenyl)methoxy]phenyl]methyl]butanedioic acid?
2-[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,4,5-tris[(3,4,5-trioctadecoxyphenyl)methoxy]phenyl]methyl]butanedioic acid has a molecular weight of 3485.54 g/mol, XLogP of 69.18, 186 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,4,5-tris[(3,4,5-trioctadecoxyphenyl)methoxy]phenyl]methyl]butanedioic acid is sourced from PubChem (CID 154439347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).