[(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(2R,4S,5R)-2-fluoro-6-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate

C190H191FO38 — CID 158059759

About [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(2R,4S,5R)-2-fluoro-6-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate

[(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(2R,4S,5R)-2-fluoro-6-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate (PubChem CID 158059759) has the molecular formula C190H191FO38 and a molecular weight of 3101.58 g/mol. Its IUPAC name is [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(2R,4S,5R)-2-fluoro-6-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(2R,4S,5R)-2-fluoro-6-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
• PubChem CID: 158059759
• Molecular Formula: C190H191FO38
• Molecular Weight: 3101.58 g/mol
• Exact Mass: 3099.30
• IUPAC Name: [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(2R,4S,5R)-2-fluoro-6-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
• SMILES: CC1[C@H](OCC2O[C@H](OC3[C@@H](OCC4O[C@H](F)C(OCc5ccccc5)[C@@H](O[C@H]5OC(COCc6ccccc6)[C@@H](OCc6ccccc6)[C@H](OCc6ccccc6)C5O[C@H]5OC(CO[C@@H]6OC(COC(=O)c7ccccc7)[C@H](OC(=O)c7ccccc7)[C@H](OC(=O)c7ccccc7)C6OC(=O)c6ccccc6)[C@@H](OCc6ccccc6)[C@H](OCc6ccccc6)C5OCc5ccccc5)[C@@H]4OCc4ccccc4)OC(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C190H191FO38/c1-131-160(199-110-135-71-29-5-30-72-135)161(200-111-136-73-31-6-32-74-136)153(124-196-107-132-65-23-2-24-66-132)218-185(131)214-129-157-164(203-114-139-79-37-9-38-80-139)168(206-117-142-85-43-12-44-86-142)175(211-122-147-95-53-17-54-96-147)188(222-157)228-177-170(208-119-144-89-47-14-48-90-144)162(201-112-137-75-33-7-34-76-137)154(125-197-108-133-67-25-3-26-68-133)219-186(177)215-128-156-166(205-116-141-83-41-11-42-84-141)172(174(180(191)217-156)210-121-146-93-51-16-52-94-146)227-190-178(171(209-120-145-91-49-15-50-92-145)163(202-113-138-77-35-8-36-78-138)155(221-190)126-198-109-134-69-27-4-28-70-134)229-189-176(212-123-148-97-55-18-56-98-148)169(207-118-143-87-45-13-46-88-143)165(204-115-140-81-39-10-40-82-140)158(223-189)130-216-187-179(226-184(195)152-105-63-22-64-106-152)173(225-183(194)151-103-61-21-62-104-151)167(224-182(193)150-101-59-20-60-102-150)159(220-187)127-213-181(192)149-99-57-19-58-100-149/h2-106,131,153-180,185-190H,107-130H2,1H3/t131?,153?,154?,155?,156?,157?,158?,159?,160-,161-,162-,163-,164-,165-,166-,167+,168+,169+,170+,171+,172+,173+,174?,175?,176?,177?,178?,179?,180+,185-,186+,187-,188-,189-,190-/m1/s1
• InChIKey: WZCXBIGOPFBYFB-AQAPVBPNSA-N
• XLogP: 31.25
• TPSA: 382.10 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 78
• Heavy Atoms: 229
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3101.58
LogP ≤ 5	31.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(2R,4S,5R)-2-fluoro-6-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?

The IUPAC name of [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(2R,4S,5R)-2-fluoro-6-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate (CID 158059759) is [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(2R,4S,5R)-2-fluoro-6-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(2R,4S,5R)-2-fluoro-6-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?

The canonical SMILES for [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(2R,4S,5R)-2-fluoro-6-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate is CC1[C@H](OCC2O[C@H](OC3[C@@H](OCC4O[C@H](F)C(OCc5ccccc5)[C@@H](O[C@H]5OC(COCc6ccccc6)[C@@H](OCc6ccccc6)[C@H](OCc6ccccc6)C5O[C@H]5OC(CO[C@@H]6OC(COC(=O)c7ccccc7)[C@H](OC(=O)c7ccccc7)[C@H](OC(=O)c7ccccc7)C6OC(=O)c6ccccc6)[C@@H](OCc6ccccc6)[C@H](OCc6ccccc6)C5OCc5ccccc5)[C@@H]4OCc4ccccc4)OC(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(2R,4S,5R)-2-fluoro-6-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?

The InChIKey is WZCXBIGOPFBYFB-AQAPVBPNSA-N. The full InChI is InChI=1S/C190H191FO38/c1-131-160(199-110-135-71-29-5-30-72-135)161(200-111-136-73-31-6-32-74-136)153(124-196-107-132-65-23-2-24-66-132)218-185(131)214-129-157-164(203-114-139-79-37-9-38-80-139)168(206-117-142-85-43-12-44-86-142)175(211-122-147-95-53-17-54-96-147)188(222-157)228-177-170(208-119-144-89-47-14-48-90-144)162(201-112-137-75-33-7-34-76-137)154(125-197-108-133-67-25-3-26-68-133)219-186(177)215-128-156-166(205-116-141-83-41-11-42-84-141)172(174(180(191)217-156)210-121-146-93-51-16-52-94-146)227-190-178(171(209-120-145-91-49-15-50-92-145)163(202-113-138-77-35-8-36-78-138)155(221-190)126-198-109-134-69-27-4-28-70-134)229-189-176(212-123-148-97-55-18-56-98-148)169(207-118-143-87-45-13-46-88-143)165(204-115-140-81-39-10-40-82-140)158(223-189)130-216-187-179(226-184(195)152-105-63-22-64-106-152)173(225-183(194)151-103-61-21-62-104-151)167(224-182(193)150-101-59-20-60-102-150)159(220-187)127-213-181(192)149-99-57-19-58-100-149/h2-106,131,153-180,185-190H,107-130H2,1H3/t131?,153?,154?,155?,156?,157?,158?,159?,160-,161-,162-,163-,164-,165-,166-,167+,168+,169+,170+,171+,172+,173+,174?,175?,176?,177?,178?,179?,180+,185-,186+,187-,188-,189-,190-/m1/s1.

What are the key properties of [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(2R,4S,5R)-2-fluoro-6-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?

[(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(2R,4S,5R)-2-fluoro-6-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate has a molecular weight of 3101.58 g/mol, XLogP of 31.25, 78 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(2R,4S,5R)-2-fluoro-6-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 158059759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).