[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-2-[6-(phenylmethoxycarbonylamino)hexyl]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

C223H299NO51 — CID 163563921

IUPAC[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-2-[6-(phenylmethoxycarbonylamino)hexyl]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESCCC1O[C@H](OC2[C@@H](O[C@@H]3C(OC(=O)c4ccccc4)[C@@H](O[C@@H]4C(OC(=O)c5ccccc5)[C@@H](OC5C(C)[C@H](C)C(CC)O[C@@H]5OC5[C@@H](OC6C(C)[C@H](C)C(CC)O[C@@H]6O[C@@H]6C(OC(=O)c7ccccc7)[C@@H](O[C@@H]7C(OC(=O)c8ccccc8)[C@@H](CCCCCCNC(=O)OCc8ccccc8)OC(COCc8ccccc8)[C@H]7C)OC(COCc7ccccc7)[C@H]6C)OC(CC)[C@@H](C)[C@@H]5C)OC(COCc5ccccc5)[C@H]4C)OC(COCc4ccccc4)[C@H]3C)OC(CC)[C@@H](C)[C@@H]2C)C(O[C@H]2OC(CC)[C@@H](C)[C@H](C)C2O[C@H]2OC(COCc3ccccc3)[C@@H](C)[C@H](O[C@H]3OC(COCc4ccccc4)[C@@H](C)[C@H](O[C@H]4OC(CC)[C@@H](C)[C@H](C)C4O[C@H]4OC(CC)[C@@H](C)[C@H](C)C4O[C@H]4OC(CC)[C@@H](C)[C@H](C)C4OC(C)=O)C3OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(C)[C@@H]1C
InChIInChI=1S/C223H299NO51/c1-35-166-128(10)137(19)188(240-152(34)225)209(242-166)268-192-141(23)132(14)170(39-5)246-213(192)269-189-138(20)129(11)168(37-3)244-211(189)264-184-148(30)178(124-235-117-155-91-63-48-64-92-155)252-219(199(184)258-205(228)162-105-77-55-78-106-162)266-186-150(32)180(126-237-119-157-95-67-50-68-96-157)254-221(201(186)260-207(230)164-109-81-57-82-110-164)275-196-145(27)136(18)174(43-9)250-217(196)273-194-143(25)134(16)172(41-7)248-215(194)271-191-140(22)131(13)169(38-4)245-212(191)265-185-149(31)179(125-236-118-156-93-65-49-66-94-156)253-220(200(185)259-206(229)163-107-79-56-80-108-163)267-187-151(33)181(127-238-120-158-97-69-51-70-98-158)255-222(202(187)261-208(231)165-111-83-58-84-112-165)274-195-144(26)135(17)173(42-8)249-216(195)272-193-142(24)133(15)171(40-6)247-214(193)270-190-139(21)130(12)167(36-2)243-210(190)263-183-147(29)177(123-234-116-154-89-61-47-62-90-154)251-218(198(183)257-204(227)161-103-75-54-76-104-161)262-182-146(28)176(122-233-115-153-87-59-46-60-88-153)241-175(197(182)256-203(226)160-101-73-53-74-102-160)113-85-44-45-86-114-224-223(232)239-121-159-99-71-52-72-100-159/h46-84,87-112,128-151,166-202,209-222H,35-45,85-86,113-127H2,1-34H3,(H,224,232)/t128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139?,140-,141-,142-,143?,144?,145-,146+,147+,148+,149+,150+,151+,166?,167?,168?,169?,170?,171?,172?,173?,174?,175+,176?,177?,178?,179?,180?,181?,182-,183-,184-,185-,186-,187-,188?,189?,190?,191?,192?,193?,194?,195?,196?,197?,198?,199?,200?,201?,202?,209+,210+,211+,212+,213+,214+,215+,216+,217+,218+,219+,220+,221+,222+/m0/s1
InChIKeyFTOUQPDBFYGHIE-XXXIAXSESA-N
MW3809.80 g/mol
LogP38.71
Rot. Bonds83

About [(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-2-[6-(phenylmethoxycarbonylamino)hexyl]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-2-[6-(phenylmethoxycarbonylamino)hexyl]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (PubChem CID 163563921) has the molecular formula C223H299NO51 and a molecular weight of 3809.80 g/mol. Its IUPAC name is [(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-2-[6-(phenylmethoxycarbonylamino)hexyl]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-2-[6-(phenylmethoxycarbonylamino)hexyl]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
PubChem CID163563921
Molecular FormulaC223H299NO51
Molecular Weight3809.80 g/mol
Exact Mass3807.08
IUPAC Name[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-2-[6-(phenylmethoxycarbonylamino)hexyl]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESCCC1O[C@H](OC2[C@@H](O[C@@H]3C(OC(=O)c4ccccc4)[C@@H](O[C@@H]4C(OC(=O)c5ccccc5)[C@@H](OC5C(C)[C@H](C)C(CC)O[C@@H]5OC5[C@@H](OC6C(C)[C@H](C)C(CC)O[C@@H]6O[C@@H]6C(OC(=O)c7ccccc7)[C@@H](O[C@@H]7C(OC(=O)c8ccccc8)[C@@H](CCCCCCNC(=O)OCc8ccccc8)OC(COCc8ccccc8)[C@H]7C)OC(COCc7ccccc7)[C@H]6C)OC(CC)[C@@H](C)[C@@H]5C)OC(COCc5ccccc5)[C@H]4C)OC(COCc4ccccc4)[C@H]3C)OC(CC)[C@@H](C)[C@@H]2C)C(O[C@H]2OC(CC)[C@@H](C)[C@H](C)C2O[C@H]2OC(COCc3ccccc3)[C@@H](C)[C@H](O[C@H]3OC(COCc4ccccc4)[C@@H](C)[C@H](O[C@H]4OC(CC)[C@@H](C)[C@H](C)C4O[C@H]4OC(CC)[C@@H](C)[C@H](C)C4O[C@H]4OC(CC)[C@@H](C)[C@H](C)C4OC(C)=O)C3OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(C)[C@@H]1C
InChIInChI=1S/C223H299NO51/c1-35-166-128(10)137(19)188(240-152(34)225)209(242-166)268-192-141(23)132(14)170(39-5)246-213(192)269-189-138(20)129(11)168(37-3)244-211(189)264-184-148(30)178(124-235-117-155-91-63-48-64-92-155)252-219(199(184)258-205(228)162-105-77-55-78-106-162)266-186-150(32)180(126-237-119-157-95-67-50-68-96-157)254-221(201(186)260-207(230)164-109-81-57-82-110-164)275-196-145(27)136(18)174(43-9)250-217(196)273-194-143(25)134(16)172(41-7)248-215(194)271-191-140(22)131(13)169(38-4)245-212(191)265-185-149(31)179(125-236-118-156-93-65-49-66-94-156)253-220(200(185)259-206(229)163-107-79-56-80-108-163)267-187-151(33)181(127-238-120-158-97-69-51-70-98-158)255-222(202(187)261-208(231)165-111-83-58-84-112-165)274-195-144(26)135(17)173(42-8)249-216(195)272-193-142(24)133(15)171(40-6)247-214(193)270-190-139(21)130(12)167(36-2)243-210(190)263-183-147(29)177(123-234-116-154-89-61-47-62-90-154)251-218(198(183)257-204(227)161-103-75-54-76-104-161)262-182-146(28)176(122-233-115-153-87-59-46-60-88-153)241-175(197(182)256-203(226)160-101-73-53-74-102-160)113-85-44-45-86-114-224-223(232)239-121-159-99-71-52-72-100-159/h46-84,87-112,128-151,166-202,209-222H,35-45,85-86,113-127H2,1-34H3,(H,224,232)/t128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139?,140-,141-,142-,143?,144?,145-,146+,147+,148+,149+,150+,151+,166?,167?,168?,169?,170?,171?,172?,173?,174?,175+,176?,177?,178?,179?,180?,181?,182-,183-,184-,185-,186-,187-,188?,189?,190?,191?,192?,193?,194?,195?,196?,197?,198?,199?,200?,201?,202?,209+,210+,211+,212+,213+,214+,215+,216+,217+,218+,219+,220+,221+,222+/m0/s1
InChIKeyFTOUQPDBFYGHIE-XXXIAXSESA-N
XLogP38.71
TPSA545.48 Ų
H-Bond Donors1
H-Bond Acceptors51
Rotatable Bonds83
Heavy Atoms275
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003809.80
LogP ≤ 538.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1051

Analyze [(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-2-[6-(phenylmethoxycarbonylamino)hexyl]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-2-[6-(phenylmethoxycarbonylamino)hexyl]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-2-[6-(phenylmethoxycarbonylamino)hexyl]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (CID 163563921) is [(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-2-[6-(phenylmethoxycarbonylamino)hexyl]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-2-[6-(phenylmethoxycarbonylamino)hexyl]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-2-[6-(phenylmethoxycarbonylamino)hexyl]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is CCC1O[C@H](OC2[C@@H](O[C@@H]3C(OC(=O)c4ccccc4)[C@@H](O[C@@H]4C(OC(=O)c5ccccc5)[C@@H](OC5C(C)[C@H](C)C(CC)O[C@@H]5OC5[C@@H](OC6C(C)[C@H](C)C(CC)O[C@@H]6O[C@@H]6C(OC(=O)c7ccccc7)[C@@H](O[C@@H]7C(OC(=O)c8ccccc8)[C@@H](CCCCCCNC(=O)OCc8ccccc8)OC(COCc8ccccc8)[C@H]7C)OC(COCc7ccccc7)[C@H]6C)OC(CC)[C@@H](C)[C@@H]5C)OC(COCc5ccccc5)[C@H]4C)OC(COCc4ccccc4)[C@H]3C)OC(CC)[C@@H](C)[C@@H]2C)C(O[C@H]2OC(CC)[C@@H](C)[C@H](C)C2O[C@H]2OC(COCc3ccccc3)[C@@H](C)[C@H](O[C@H]3OC(COCc4ccccc4)[C@@H](C)[C@H](O[C@H]4OC(CC)[C@@H](C)[C@H](C)C4O[C@H]4OC(CC)[C@@H](C)[C@H](C)C4O[C@H]4OC(CC)[C@@H](C)[C@H](C)C4OC(C)=O)C3OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(C)[C@@H]1C.
What is the InChIKey of [(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-2-[6-(phenylmethoxycarbonylamino)hexyl]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The InChIKey is FTOUQPDBFYGHIE-XXXIAXSESA-N. The full InChI is InChI=1S/C223H299NO51/c1-35-166-128(10)137(19)188(240-152(34)225)209(242-166)268-192-141(23)132(14)170(39-5)246-213(192)269-189-138(20)129(11)168(37-3)244-211(189)264-184-148(30)178(124-235-117-155-91-63-48-64-92-155)252-219(199(184)258-205(228)162-105-77-55-78-106-162)266-186-150(32)180(126-237-119-157-95-67-50-68-96-157)254-221(201(186)260-207(230)164-109-81-57-82-110-164)275-196-145(27)136(18)174(43-9)250-217(196)273-194-143(25)134(16)172(41-7)248-215(194)271-191-140(22)131(13)169(38-4)245-212(191)265-185-149(31)179(125-236-118-156-93-65-49-66-94-156)253-220(200(185)259-206(229)163-107-79-56-80-108-163)267-187-151(33)181(127-238-120-158-97-69-51-70-98-158)255-222(202(187)261-208(231)165-111-83-58-84-112-165)274-195-144(26)135(17)173(42-8)249-216(195)272-193-142(24)133(15)171(40-6)247-214(193)270-190-139(21)130(12)167(36-2)243-210(190)263-183-147(29)177(123-234-116-154-89-61-47-62-90-154)251-218(198(183)257-204(227)161-103-75-54-76-104-161)262-182-146(28)176(122-233-115-153-87-59-46-60-88-153)241-175(197(182)256-203(226)160-101-73-53-74-102-160)113-85-44-45-86-114-224-223(232)239-121-159-99-71-52-72-100-159/h46-84,87-112,128-151,166-202,209-222H,35-45,85-86,113-127H2,1-34H3,(H,224,232)/t128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139?,140-,141-,142-,143?,144?,145-,146+,147+,148+,149+,150+,151+,166?,167?,168?,169?,170?,171?,172?,173?,174?,175+,176?,177?,178?,179?,180?,181?,182-,183-,184-,185-,186-,187-,188?,189?,190?,191?,192?,193?,194?,195?,196?,197?,198?,199?,200?,201?,202?,209+,210+,211+,212+,213+,214+,215+,216+,217+,218+,219+,220+,221+,222+/m0/s1.
What are the key properties of [(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-2-[6-(phenylmethoxycarbonylamino)hexyl]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-2-[6-(phenylmethoxycarbonylamino)hexyl]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate has a molecular weight of 3809.80 g/mol, XLogP of 38.71, 83 rotatable bonds, 1 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5R)-4-[(2R,4S,5R)-4-[(2R,4S,5S)-3-[(2R,4S,5S)-3-[(2R,4S,5S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-benzoyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-2-[6-(phenylmethoxycarbonylamino)hexyl]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 163563921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).