[(2R,3S,6R)-6-[(2S,3S,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4S,6S)-6-[(2S,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2-benzyl-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(carbon dioxide)

C131H191NO46 — CID 123751952

IUPAC[(2R,3S,6R)-6-[(2S,3S,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4S,6S)-6-[(2S,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2-benzyl-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(carbon dioxide)
SMILESCOCC1O[C@@H](O[C@H]2C(C)C(C)[C@@H](O[C@H]3C(C)C(OC)[C@H](O[C@@H]4C(COC(C)=O)O[C@H](O[C@@H]5C(Cc6ccccc6)O[C@@H](O[C@H]6C(C)C(C)[C@@H](O[C@H]7C(OC)C(C)[C@H](O[C@@H]8C(COCc9ccccc9)O[C@H](OC)C(C)[C@H]8C)O[C@H]7Cc7ccccc7)O[C@H]6COC(C)=O)C(OC)[C@H]5C)C(C)[C@H]4C)O[C@H]3COC)O[C@H]2COC)C(OC)[C@@H](C)[C@@H]1O[C@H]1OC(CN2C(=O)c3ccccc3C2=O)[C@@H](O[C@@H]2O[C@@H](COC(C)=O)[C@@H](O[C@H]3O[C@@H](COC(C)=O)[C@@H](C)C(C)C3C)C(C)C2OC(C)=O)[C@H](C)C1C.O=C=O.O=C=O
InChIInChI=1S/C129H191NO42.2CO2/c1-63-64(2)94(59-147-81(19)131)155-120(70(63)8)167-110-79(17)115(151-85(23)135)129(162-101(110)62-150-84(22)134)168-102-66(4)72(10)121(154-93(102)53-130-117(136)89-49-41-42-50-90(89)118(130)137)165-108-77(15)113(143-29)127(160-96(108)56-139-25)169-103-67(5)73(11)122(157-95(103)55-138-24)166-109-78(16)114(144-30)128(161-97(109)57-140-26)171-106-68(6)74(12)123(158-99(106)60-148-82(20)132)164-107-76(14)112(142-28)126(153-91(107)51-86-43-35-32-36-44-86)170-105-69(7)75(13)124(159-100(105)61-149-83(21)133)172-116-92(52-87-45-37-33-38-46-87)152-125(80(18)111(116)141-27)163-104-65(3)71(9)119(145-31)156-98(104)58-146-54-88-47-39-34-40-48-88;2*2-1-3/h32-50,63-80,91-116,119-129H,51-62H2,1-31H3;;/t63?,64-,65+,66+,67?,68+,69?,70?,71?,72?,73?,74?,75?,76-,77-,78?,79?,80?,91?,92-,93?,94-,95-,96?,97-,98?,99?,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111?,112?,113?,114?,115?,116+,119-,120+,121+,122+,123+,124+,125-,126-,127-,128-,129-;;/m0../s1
InChIKeyCILVNEICCXCKEM-DWUZYIFBSA-N
MW2515.93 g/mol
LogP12.92
Rot. Bonds50

About [(2R,3S,6R)-6-[(2S,3S,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4S,6S)-6-[(2S,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2-benzyl-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(carbon dioxide)

[(2R,3S,6R)-6-[(2S,3S,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4S,6S)-6-[(2S,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2-benzyl-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(carbon dioxide) (PubChem CID 123751952) has the molecular formula C131H191NO46 and a molecular weight of 2515.93 g/mol. Its IUPAC name is [(2R,3S,6R)-6-[(2S,3S,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4S,6S)-6-[(2S,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2-benzyl-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(carbon dioxide).

Molecular Properties

Compound Name[(2R,3S,6R)-6-[(2S,3S,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4S,6S)-6-[(2S,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2-benzyl-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(carbon dioxide)
PubChem CID123751952
Molecular FormulaC131H191NO46
Molecular Weight2515.93 g/mol
Exact Mass2514.26
IUPAC Name[(2R,3S,6R)-6-[(2S,3S,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4S,6S)-6-[(2S,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2-benzyl-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(carbon dioxide)
SMILESCOCC1O[C@@H](O[C@H]2C(C)C(C)[C@@H](O[C@H]3C(C)C(OC)[C@H](O[C@@H]4C(COC(C)=O)O[C@H](O[C@@H]5C(Cc6ccccc6)O[C@@H](O[C@H]6C(C)C(C)[C@@H](O[C@H]7C(OC)C(C)[C@H](O[C@@H]8C(COCc9ccccc9)O[C@H](OC)C(C)[C@H]8C)O[C@H]7Cc7ccccc7)O[C@H]6COC(C)=O)C(OC)[C@H]5C)C(C)[C@H]4C)O[C@H]3COC)O[C@H]2COC)C(OC)[C@@H](C)[C@@H]1O[C@H]1OC(CN2C(=O)c3ccccc3C2=O)[C@@H](O[C@@H]2O[C@@H](COC(C)=O)[C@@H](O[C@H]3O[C@@H](COC(C)=O)[C@@H](C)C(C)C3C)C(C)C2OC(C)=O)[C@H](C)C1C.O=C=O.O=C=O
InChIInChI=1S/C129H191NO42.2CO2/c1-63-64(2)94(59-147-81(19)131)155-120(70(63)8)167-110-79(17)115(151-85(23)135)129(162-101(110)62-150-84(22)134)168-102-66(4)72(10)121(154-93(102)53-130-117(136)89-49-41-42-50-90(89)118(130)137)165-108-77(15)113(143-29)127(160-96(108)56-139-25)169-103-67(5)73(11)122(157-95(103)55-138-24)166-109-78(16)114(144-30)128(161-97(109)57-140-26)171-106-68(6)74(12)123(158-99(106)60-148-82(20)132)164-107-76(14)112(142-28)126(153-91(107)51-86-43-35-32-36-44-86)170-105-69(7)75(13)124(159-100(105)61-149-83(21)133)172-116-92(52-87-45-37-33-38-46-87)152-125(80(18)111(116)141-27)163-104-65(3)71(9)119(145-31)156-98(104)58-146-54-88-47-39-34-40-48-88;2*2-1-3/h32-50,63-80,91-116,119-129H,51-62H2,1-31H3;;/t63?,64-,65+,66+,67?,68+,69?,70?,71?,72?,73?,74?,75?,76-,77-,78?,79?,80?,91?,92-,93?,94-,95-,96?,97-,98?,99?,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111?,112?,113?,114?,115?,116+,119-,120+,121+,122+,123+,124+,125-,126-,127-,128-,129-;;/m0../s1
InChIKeyCILVNEICCXCKEM-DWUZYIFBSA-N
XLogP12.92
TPSA514.06 Ų
H-Bond Donors
H-Bond Acceptors46
Rotatable Bonds50
Heavy Atoms178
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002515.93
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(2R,3S,6R)-6-[(2S,3S,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4S,6S)-6-[(2S,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2-benzyl-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(carbon dioxide) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-6-[(2S,3S,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4S,6S)-6-[(2S,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2-benzyl-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(carbon dioxide)?
The IUPAC name of [(2R,3S,6R)-6-[(2S,3S,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4S,6S)-6-[(2S,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2-benzyl-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(carbon dioxide) (CID 123751952) is [(2R,3S,6R)-6-[(2S,3S,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4S,6S)-6-[(2S,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2-benzyl-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(carbon dioxide).
What is the SMILES notation for [(2R,3S,6R)-6-[(2S,3S,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4S,6S)-6-[(2S,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2-benzyl-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(carbon dioxide)?
The canonical SMILES for [(2R,3S,6R)-6-[(2S,3S,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4S,6S)-6-[(2S,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2-benzyl-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(carbon dioxide) is COCC1O[C@@H](O[C@H]2C(C)C(C)[C@@H](O[C@H]3C(C)C(OC)[C@H](O[C@@H]4C(COC(C)=O)O[C@H](O[C@@H]5C(Cc6ccccc6)O[C@@H](O[C@H]6C(C)C(C)[C@@H](O[C@H]7C(OC)C(C)[C@H](O[C@@H]8C(COCc9ccccc9)O[C@H](OC)C(C)[C@H]8C)O[C@H]7Cc7ccccc7)O[C@H]6COC(C)=O)C(OC)[C@H]5C)C(C)[C@H]4C)O[C@H]3COC)O[C@H]2COC)C(OC)[C@@H](C)[C@@H]1O[C@H]1OC(CN2C(=O)c3ccccc3C2=O)[C@@H](O[C@@H]2O[C@@H](COC(C)=O)[C@@H](O[C@H]3O[C@@H](COC(C)=O)[C@@H](C)C(C)C3C)C(C)C2OC(C)=O)[C@H](C)C1C.O=C=O.O=C=O.
What is the InChIKey of [(2R,3S,6R)-6-[(2S,3S,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4S,6S)-6-[(2S,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2-benzyl-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(carbon dioxide)?
The InChIKey is CILVNEICCXCKEM-DWUZYIFBSA-N. The full InChI is InChI=1S/C129H191NO42.2CO2/c1-63-64(2)94(59-147-81(19)131)155-120(70(63)8)167-110-79(17)115(151-85(23)135)129(162-101(110)62-150-84(22)134)168-102-66(4)72(10)121(154-93(102)53-130-117(136)89-49-41-42-50-90(89)118(130)137)165-108-77(15)113(143-29)127(160-96(108)56-139-25)169-103-67(5)73(11)122(157-95(103)55-138-24)166-109-78(16)114(144-30)128(161-97(109)57-140-26)171-106-68(6)74(12)123(158-99(106)60-148-82(20)132)164-107-76(14)112(142-28)126(153-91(107)51-86-43-35-32-36-44-86)170-105-69(7)75(13)124(159-100(105)61-149-83(21)133)172-116-92(52-87-45-37-33-38-46-87)152-125(80(18)111(116)141-27)163-104-65(3)71(9)119(145-31)156-98(104)58-146-54-88-47-39-34-40-48-88;2*2-1-3/h32-50,63-80,91-116,119-129H,51-62H2,1-31H3;;/t63?,64-,65+,66+,67?,68+,69?,70?,71?,72?,73?,74?,75?,76-,77-,78?,79?,80?,91?,92-,93?,94-,95-,96?,97-,98?,99?,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111?,112?,113?,114?,115?,116+,119-,120+,121+,122+,123+,124+,125-,126-,127-,128-,129-;;/m0../s1.
What are the key properties of [(2R,3S,6R)-6-[(2S,3S,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4S,6S)-6-[(2S,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2-benzyl-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(carbon dioxide)?
[(2R,3S,6R)-6-[(2S,3S,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4S,6S)-6-[(2S,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2-benzyl-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(carbon dioxide) has a molecular weight of 2515.93 g/mol, XLogP of 12.92, 50 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-6-[(2S,3S,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4S,6S)-6-[(2S,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2-benzyl-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(carbon dioxide) is sourced from PubChem (CID 123751952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).