CID 175627825

C137H131BN12O38P2S2 — CID 175627825

IUPAC—
SMILES[B][C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OCc2cn(C[C@H]3O[C@H](OCc4cn(CCOCCOCCn5cc(CO[C@H]6O[C@H](Cn7cc(CO[C@H]8O[C@H](COS(=O)(=O)c9c(C)cc(C)cc9PC)C(OC(=O)c9ccccc9)[C@H](OC(=O)c9ccccc9)[C@@H]8OC(=O)c8ccccc8)nn7)[C@@H](OC(=O)c7ccccc7)[C@H](OC(=O)c7ccccc7)[C@@H]6OC(=O)c6ccccc6)nn5)nn4)[C@@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)nn2)O[C@H](COS(=O)(=O)c2c(C)cc(C)cc2PC)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C137H131BN12O38P2S2/c1-84-68-86(3)121(107(70-84)189-5)191(162,163)172-82-105-110(178-123(151)88-40-18-7-19-41-88)109(138)114(182-127(155)92-48-26-11-27-49-92)134(176-105)168-80-101-74-149(145-141-101)76-103-111(179-124(152)89-42-20-8-21-43-89)115(183-128(156)93-50-28-12-29-51-93)118(186-131(159)96-56-34-15-35-57-96)135(174-103)169-78-99-72-147(143-139-99)62-64-166-66-67-167-65-63-148-73-100(140-144-148)79-170-136-119(187-132(160)97-58-36-16-37-59-97)116(184-129(157)94-52-30-13-31-53-94)112(180-125(153)90-44-22-9-23-45-90)104(175-136)77-150-75-102(142-146-150)81-171-137-120(188-133(161)98-60-38-17-39-61-98)117(185-130(158)95-54-32-14-33-55-95)113(181-126(154)91-46-24-10-25-47-91)106(177-137)83-173-192(164,165)122-87(4)69-85(2)71-108(122)190-6/h7-61,68-75,103-106,109-120,134-137,189-190H,62-67,76-83H2,1-6H3/t103-,104-,105-,106-,109+,110-,111-,112-,113?,114+,115+,116+,117+,118+,119+,120+,134+,135+,136+,137+/m1/s1
InChIKeyNUGDRIOSVPXALM-PVFATJNRSA-N
MW2690.49 g/mol
LogP14.50
Rot. Bonds57

About CID 175627825

CID 175627825 (PubChem CID 175627825) has the molecular formula C137H131BN12O38P2S2 and a molecular weight of 2690.49 g/mol.

Molecular Properties

Compound NameCID 175627825
PubChem CID175627825
Molecular FormulaC137H131BN12O38P2S2
Molecular Weight2690.49 g/mol
Exact Mass2688.77
IUPAC Name—
SMILES[B][C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OCc2cn(C[C@H]3O[C@H](OCc4cn(CCOCCOCCn5cc(CO[C@H]6O[C@H](Cn7cc(CO[C@H]8O[C@H](COS(=O)(=O)c9c(C)cc(C)cc9PC)C(OC(=O)c9ccccc9)[C@H](OC(=O)c9ccccc9)[C@@H]8OC(=O)c8ccccc8)nn7)[C@@H](OC(=O)c7ccccc7)[C@H](OC(=O)c7ccccc7)[C@@H]6OC(=O)c6ccccc6)nn5)nn4)[C@@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)nn2)O[C@H](COS(=O)(=O)c2c(C)cc(C)cc2PC)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C137H131BN12O38P2S2/c1-84-68-86(3)121(107(70-84)189-5)191(162,163)172-82-105-110(178-123(151)88-40-18-7-19-41-88)109(138)114(182-127(155)92-48-26-11-27-49-92)134(176-105)168-80-101-74-149(145-141-101)76-103-111(179-124(152)89-42-20-8-21-43-89)115(183-128(156)93-50-28-12-29-51-93)118(186-131(159)96-56-34-15-35-57-96)135(174-103)169-78-99-72-147(143-139-99)62-64-166-66-67-167-65-63-148-73-100(140-144-148)79-170-136-119(187-132(160)97-58-36-16-37-59-97)116(184-129(157)94-52-30-13-31-53-94)112(180-125(153)90-44-22-9-23-45-90)104(175-136)77-150-75-102(142-146-150)81-171-137-120(188-133(161)98-60-38-17-39-61-98)117(185-130(158)95-54-32-14-33-55-95)113(181-126(154)91-46-24-10-25-47-91)106(177-137)83-173-192(164,165)122-87(4)69-85(2)71-108(122)190-6/h7-61,68-75,103-106,109-120,134-137,189-190H,62-67,76-83H2,1-6H3/t103-,104-,105-,106-,109+,110-,111-,112-,113?,114+,115+,116+,117+,118+,119+,120+,134+,135+,136+,137+/m1/s1
InChIKeyNUGDRIOSVPXALM-PVFATJNRSA-N
XLogP14.50
TPSA591.18 Ų
H-Bond Donors
H-Bond Acceptors50
Rotatable Bonds57
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002690.49
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S,6S)-2-(azidomethyl)-6-[[1-[[(2R,3R,4S,5S,6S)-6-[[1-[2-[2-[4-[[(2S,3S,4S,5R,6R)-6-[[4-[[(2S,3S,4S,5R,6R)-6-(azidomethyl)-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl]triazol-4-yl]methoxy]-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 175628183
CID 175628066
CID 175628066
[(2S,3R,4S,5S,6S)-2-(azidomethyl)-6-[[1-[2-[2-[4-[[(2S,3S,4R,5S,6R)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate
CID 175626755
[(2R,3S,4R,5S,6R)-2-(azidomethyl)-6-[[1-[[(2R,3S,4R,5S,6R)-6-[[1-[2-[2-[4-[[(2R,3S,4S,5R,6S)-6-[[5-[[(2R,3S,4S,5R,6S)-6-(azidomethyl)-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-3,4-dibenzoyloxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate
CID 163926511
[(2R,3S,4R,5S,6S)-2-[[4-[[(2R,3R,4R,5S,6R)-4-acetyloxy-5-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate
CID 175626798
[(2S,3R,4S,5S,6R)-2-[[4-[[(2R,4S,5S)-3-acetyloxy-5-[(2S,4S,5S)-3-acetyloxy-5-[(2R,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-2H-triazol-1-ium-1-yl]methyl]-5-benzoyloxy-3-methyl-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-4-yl] benzoate;[(2S,3R,4S,5R,6R)-2-[[4-[[(2R,4R,5R)-4-acetyloxy-5-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]oxy-6-ethyl-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate
CID 163708336
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate
CID 101251823
[(2R,3S,4S,5S,6R)-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2S,3R,4R,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-2-[[1-[[(2R,3R,4R,5R,6S)-3,4,5-tribenzoyloxy-6-[[4-[2-[(1-methyltriazol-4-yl)methoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxan-3-yl] benzoate
CID 166890795
[(2S,4S,5S,6R)-2-[[4-[[(2R,3S,4S,6S)-6-[[4-[[1-[[(2S,3R,4S,5R)-4-acetyloxy-5-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-chloro-3-methyloxan-2-yl]oxy-5-(chloromethyl)-3-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-6-[[1-[2-[2-[2-[4-[[(2R,3S,4R,6R)-6-[[4-[[(2R,3S,4S,6R)-6-[[5-[[1-[[(2R,3S,4S,5R)-3-acetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-5-chloro-6-ethyloxan-2-yl]oxy-4-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]triazol-1-yl]methyl]-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate
CID 163599896
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]-2-[2-(4-pyridin-2-yltriazol-1-yl)ethoxymethyl]oxan-3-yl] acetate
CID 102277496
[(3R,6S)-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 154009227
[(2R,3R,4S,5S,6S)-2-[[4-(3-azidopropyl)triazol-1-yl]methyl]-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]oxan-3-yl] benzoate
CID 175628135

Frequently Asked Questions

What is the IUPAC name of CID 175627825?
The IUPAC name of CID 175627825 (CID 175627825) is not available.
What is the SMILES notation for CID 175627825?
The canonical SMILES for CID 175627825 is [B][C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OCc2cn(C[C@H]3O[C@H](OCc4cn(CCOCCOCCn5cc(CO[C@H]6O[C@H](Cn7cc(CO[C@H]8O[C@H](COS(=O)(=O)c9c(C)cc(C)cc9PC)C(OC(=O)c9ccccc9)[C@H](OC(=O)c9ccccc9)[C@@H]8OC(=O)c8ccccc8)nn7)[C@@H](OC(=O)c7ccccc7)[C@H](OC(=O)c7ccccc7)[C@@H]6OC(=O)c6ccccc6)nn5)nn4)[C@@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)nn2)O[C@H](COS(=O)(=O)c2c(C)cc(C)cc2PC)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of CID 175627825?
The InChIKey is NUGDRIOSVPXALM-PVFATJNRSA-N. The full InChI is InChI=1S/C137H131BN12O38P2S2/c1-84-68-86(3)121(107(70-84)189-5)191(162,163)172-82-105-110(178-123(151)88-40-18-7-19-41-88)109(138)114(182-127(155)92-48-26-11-27-49-92)134(176-105)168-80-101-74-149(145-141-101)76-103-111(179-124(152)89-42-20-8-21-43-89)115(183-128(156)93-50-28-12-29-51-93)118(186-131(159)96-56-34-15-35-57-96)135(174-103)169-78-99-72-147(143-139-99)62-64-166-66-67-167-65-63-148-73-100(140-144-148)79-170-136-119(187-132(160)97-58-36-16-37-59-97)116(184-129(157)94-52-30-13-31-53-94)112(180-125(153)90-44-22-9-23-45-90)104(175-136)77-150-75-102(142-146-150)81-171-137-120(188-133(161)98-60-38-17-39-61-98)117(185-130(158)95-54-32-14-33-55-95)113(181-126(154)91-46-24-10-25-47-91)106(177-137)83-173-192(164,165)122-87(4)69-85(2)71-108(122)190-6/h7-61,68-75,103-106,109-120,134-137,189-190H,62-67,76-83H2,1-6H3/t103-,104-,105-,106-,109+,110-,111-,112-,113?,114+,115+,116+,117+,118+,119+,120+,134+,135+,136+,137+/m1/s1.
What are the key properties of CID 175627825?
CID 175627825 has a molecular weight of 2690.49 g/mol, XLogP of 14.50, 57 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175627825 is sourced from PubChem (CID 175627825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).