[(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(3S,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-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]-6-fluoro-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

C197H192FNO40 — CID 140560784

About [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(3S,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-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]-6-fluoro-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-[(3S,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-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]-6-fluoro-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 140560784) has the molecular formula C197H192FNO40 and a molecular weight of 3232.67 g/mol. Its IUPAC name is [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(3S,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-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]-6-fluoro-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-[(3S,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-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]-6-fluoro-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: 140560784
• Molecular Formula: C197H192FNO40
• Molecular Weight: 3232.67 g/mol
• Exact Mass: 3230.30
• IUPAC Name: [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(3S,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-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]-6-fluoro-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: O=C(OCC1O[C@@H](OCC2O[C@H](OC3[C@@H](O[C@@H]4C(OCc5ccccc5)[C@@H](F)OC(CO[C@H]5OC(COCc6ccccc6)[C@@H](OCc6ccccc6)[C@H](OCc6ccccc6)C5O[C@H]5OC(CO[C@@H]6OC(COCc7ccccc7)[C@@H](OCc7ccccc7)[C@H](OCc7ccccc7)C6N6C(=O)c7ccccc7C6=O)[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)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C197H192FNO40/c198-185-179(220-124-148-94-50-15-51-95-148)177(237-197-183(176(219-123-147-92-48-14-49-93-147)167(211-115-139-76-32-6-33-77-139)159(231-197)129-208-112-136-70-26-3-27-71-136)239-196-181(222-126-150-98-54-17-55-99-150)174(217-121-145-88-44-12-45-89-145)169(213-117-141-80-36-8-37-81-141)162(233-196)133-226-194-184(236-191(205)154-106-62-21-63-107-154)178(235-190(204)153-104-60-20-61-105-153)171(234-189(203)152-102-58-19-59-103-152)163(230-194)130-223-188(202)151-100-56-18-57-101-151)170(214-118-142-82-38-9-39-83-142)160(227-185)131-225-193-182(175(218-122-146-90-46-13-47-91-146)166(210-114-138-74-30-5-31-75-138)158(229-193)128-207-111-135-68-24-2-25-69-135)238-195-180(221-125-149-96-52-16-53-97-149)173(216-120-144-86-42-11-43-87-144)168(212-116-140-78-34-7-35-79-140)161(232-195)132-224-192-164(199-186(200)155-108-64-65-109-156(155)187(199)201)172(215-119-143-84-40-10-41-85-143)165(209-113-137-72-28-4-29-73-137)157(228-192)127-206-110-134-66-22-1-23-67-134/h1-109,157-185,192-197H,110-133H2/t157?,158?,159?,160?,161?,162?,163?,164?,165-,166-,167-,168-,169-,170+,171+,172-,173+,174+,175+,176+,177+,178+,179?,180?,181?,182?,183?,184?,185+,192-,193+,194-,195-,196-,197-/m1/s1
• InChIKey: YFGKWCIFRBTTKE-HKDGJPALSA-N
• XLogP: 31.28
• TPSA: 419.48 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 79
• Heavy Atoms: 239
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3232.67
LogP ≤ 5	31.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[(3S,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-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]-6-fluoro-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-[(3S,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-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]-6-fluoro-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 140560784) is [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(3S,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-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]-6-fluoro-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-[(3S,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-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]-6-fluoro-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-[(3S,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-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]-6-fluoro-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 O=C(OCC1O[C@@H](OCC2O[C@H](OC3[C@@H](O[C@@H]4C(OCc5ccccc5)[C@@H](F)OC(CO[C@H]5OC(COCc6ccccc6)[C@@H](OCc6ccccc6)[C@H](OCc6ccccc6)C5O[C@H]5OC(CO[C@@H]6OC(COCc7ccccc7)[C@@H](OCc7ccccc7)[C@H](OCc7ccccc7)C6N6C(=O)c7ccccc7C6=O)[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)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(3S,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-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]-6-fluoro-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 YFGKWCIFRBTTKE-HKDGJPALSA-N. The full InChI is InChI=1S/C197H192FNO40/c198-185-179(220-124-148-94-50-15-51-95-148)177(237-197-183(176(219-123-147-92-48-14-49-93-147)167(211-115-139-76-32-6-33-77-139)159(231-197)129-208-112-136-70-26-3-27-71-136)239-196-181(222-126-150-98-54-17-55-99-150)174(217-121-145-88-44-12-45-89-145)169(213-117-141-80-36-8-37-81-141)162(233-196)133-226-194-184(236-191(205)154-106-62-21-63-107-154)178(235-190(204)153-104-60-20-61-105-153)171(234-189(203)152-102-58-19-59-103-152)163(230-194)130-223-188(202)151-100-56-18-57-101-151)170(214-118-142-82-38-9-39-83-142)160(227-185)131-225-193-182(175(218-122-146-90-46-13-47-91-146)166(210-114-138-74-30-5-31-75-138)158(229-193)128-207-111-135-68-24-2-25-69-135)238-195-180(221-125-149-96-52-16-53-97-149)173(216-120-144-86-42-11-43-87-144)168(212-116-140-78-34-7-35-79-140)161(232-195)132-224-192-164(199-186(200)155-108-64-65-109-156(155)187(199)201)172(215-119-143-84-40-10-41-85-143)165(209-113-137-72-28-4-29-73-137)157(228-192)127-206-110-134-66-22-1-23-67-134/h1-109,157-185,192-197H,110-133H2/t157?,158?,159?,160?,161?,162?,163?,164?,165-,166-,167-,168-,169-,170+,171+,172-,173+,174+,175+,176+,177+,178+,179?,180?,181?,182?,183?,184?,185+,192-,193+,194-,195-,196-,197-/m1/s1.

What are the key properties of [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(3S,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-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]-6-fluoro-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-[(3S,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-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]-6-fluoro-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 3232.67 g/mol, XLogP of 31.28, 79 rotatable bonds, 0 hydrogen bond donors, and 40 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-[(3S,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-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]-6-fluoro-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 140560784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).