(3S,5R,6S)-3-[[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(3S,4R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-2-[2-[2-[(3R,4R,6R)-2-hydroxy-6-[[(3R,4S,6R)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4R,6R)-6-(hydroxymethyl)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4,5-trimethoxy-2-(methoxymethyl)cyclohexyl]sulfanylethoxy]ethylsulfanyl]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol

C116H212N2O59S2 — CID 161245751

IUPAC(3S,5R,6S)-3-[[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(3S,4R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-2-[2-[2-[(3R,4R,6R)-2-hydroxy-6-[[(3R,4S,6R)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4R,6R)-6-(hydroxymethyl)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4,5-trimethoxy-2-(methoxymethyl)cyclohexyl]sulfanylethoxy]ethylsulfanyl]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol
SMILESCOCC1O[C@H](O[C@H]2C(COC)O[C@H](O[C@H]3C(COC)O[C@H](O[C@H]4C(COC)O[C@@H](OC)C(OC)[C@@H]4OC)C(OC)[C@@H]3OC)C(OC)[C@@H]2OC)C(OC)C(OC)[C@H]1O[C@@H]1OC(C)C(N[C@H]2C(OC)[C@H](OC)[C@H](CO)C(O)(COC)C2SCCOCCSC2[C@H](N[C@@H]3C(C)O[C@H](O[C@@H]4C(COC)O[C@@H](O[C@@H]5C(COC)O[C@@H](O[C@@H]6C(COC)O[C@@H](O[C@@H]7C(COC)O[C@H](CO)C(OC)[C@H]7OC)C(OC)[C@H]6OC)C(OC)[C@H]5OC)C(OC)[C@H]4OC)C(OC)[C@H]3OC)C(OC)[C@@H](OC)[C@@H](OC)C2(O)COC)[C@@H](OC)C1OC
InChIInChI=1S/C116H212N2O59S2/c1-55-67(81(135-15)94(148-28)107(160-55)170-75-61(47-125-5)164-111(97(151-31)87(75)141-21)175-80-66(52-130-10)169-114(102(156-36)92(80)146-26)177-78-64(50-128-8)167-110(100(154-34)90(78)144-24)173-74-60(46-124-4)163-106(158-38)96(150-30)86(74)140-20)117-69-83(137-17)71(133-13)57(43-119)115(121,53-131-11)104(69)178-41-39-159-40-42-179-105-70(84(138-18)93(147-27)103(157-37)116(105,122)54-132-12)118-68-56(2)161-108(95(149-29)82(68)136-16)171-76-62(48-126-6)165-112(98(152-32)88(76)142-22)174-79-65(51-129-9)168-113(101(155-35)91(79)145-25)176-77-63(49-127-7)166-109(99(153-33)89(77)143-23)172-73-59(45-123-3)162-58(44-120)72(134-14)85(73)139-19/h55-114,117-122H,39-54H2,1-38H3/t55?,56?,57-,58+,59?,60?,61?,62?,63?,64?,65?,66?,67?,68+,69-,70+,71+,72?,73+,74-,75-,76+,77+,78-,79+,80-,81+,82-,83?,84?,85+,86+,87?,88-,89-,90+,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?/m0/s1
InChIKeyKCGVYIYUTZAKAL-VTCOZOPZSA-N
MW2643.06 g/mol
LogP-3.15
Rot. Bonds76

About (3S,5R,6S)-3-[[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(3S,4R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-2-[2-[2-[(3R,4R,6R)-2-hydroxy-6-[[(3R,4S,6R)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4R,6R)-6-(hydroxymethyl)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4,5-trimethoxy-2-(methoxymethyl)cyclohexyl]sulfanylethoxy]ethylsulfanyl]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol

(3S,5R,6S)-3-[[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(3S,4R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-2-[2-[2-[(3R,4R,6R)-2-hydroxy-6-[[(3R,4S,6R)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4R,6R)-6-(hydroxymethyl)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4,5-trimethoxy-2-(methoxymethyl)cyclohexyl]sulfanylethoxy]ethylsulfanyl]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol (PubChem CID 161245751) has the molecular formula C116H212N2O59S2 and a molecular weight of 2643.06 g/mol. Its IUPAC name is (3S,5R,6S)-3-[[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(3S,4R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-2-[2-[2-[(3R,4R,6R)-2-hydroxy-6-[[(3R,4S,6R)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4R,6R)-6-(hydroxymethyl)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4,5-trimethoxy-2-(methoxymethyl)cyclohexyl]sulfanylethoxy]ethylsulfanyl]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name(3S,5R,6S)-3-[[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(3S,4R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-2-[2-[2-[(3R,4R,6R)-2-hydroxy-6-[[(3R,4S,6R)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4R,6R)-6-(hydroxymethyl)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4,5-trimethoxy-2-(methoxymethyl)cyclohexyl]sulfanylethoxy]ethylsulfanyl]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol
PubChem CID161245751
Molecular FormulaC116H212N2O59S2
Molecular Weight2643.06 g/mol
Exact Mass2641.31
IUPAC Name(3S,5R,6S)-3-[[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(3S,4R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-2-[2-[2-[(3R,4R,6R)-2-hydroxy-6-[[(3R,4S,6R)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4R,6R)-6-(hydroxymethyl)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4,5-trimethoxy-2-(methoxymethyl)cyclohexyl]sulfanylethoxy]ethylsulfanyl]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol
SMILESCOCC1O[C@H](O[C@H]2C(COC)O[C@H](O[C@H]3C(COC)O[C@H](O[C@H]4C(COC)O[C@@H](OC)C(OC)[C@@H]4OC)C(OC)[C@@H]3OC)C(OC)[C@@H]2OC)C(OC)C(OC)[C@H]1O[C@@H]1OC(C)C(N[C@H]2C(OC)[C@H](OC)[C@H](CO)C(O)(COC)C2SCCOCCSC2[C@H](N[C@@H]3C(C)O[C@H](O[C@@H]4C(COC)O[C@@H](O[C@@H]5C(COC)O[C@@H](O[C@@H]6C(COC)O[C@@H](O[C@@H]7C(COC)O[C@H](CO)C(OC)[C@H]7OC)C(OC)[C@H]6OC)C(OC)[C@H]5OC)C(OC)[C@H]4OC)C(OC)[C@H]3OC)C(OC)[C@@H](OC)[C@@H](OC)C2(O)COC)[C@@H](OC)C1OC
InChIInChI=1S/C116H212N2O59S2/c1-55-67(81(135-15)94(148-28)107(160-55)170-75-61(47-125-5)164-111(97(151-31)87(75)141-21)175-80-66(52-130-10)169-114(102(156-36)92(80)146-26)177-78-64(50-128-8)167-110(100(154-34)90(78)144-24)173-74-60(46-124-4)163-106(158-38)96(150-30)86(74)140-20)117-69-83(137-17)71(133-13)57(43-119)115(121,53-131-11)104(69)178-41-39-159-40-42-179-105-70(84(138-18)93(147-27)103(157-37)116(105,122)54-132-12)118-68-56(2)161-108(95(149-29)82(68)136-16)171-76-62(48-126-6)165-112(98(152-32)88(76)142-22)174-79-65(51-129-9)168-113(101(155-35)91(79)145-25)176-77-63(49-127-7)166-109(99(153-33)89(77)143-23)172-73-59(45-123-3)162-58(44-120)72(134-14)85(73)139-19/h55-114,117-122H,39-54H2,1-38H3/t55?,56?,57-,58+,59?,60?,61?,62?,63?,64?,65?,66?,67?,68+,69-,70+,71+,72?,73+,74-,75-,76+,77+,78-,79+,80-,81+,82-,83?,84?,85+,86+,87?,88-,89-,90+,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?/m0/s1
InChIKeyKCGVYIYUTZAKAL-VTCOZOPZSA-N
XLogP-3.15
TPSA612.63 Ų
H-Bond Donors6
H-Bond Acceptors63
Rotatable Bonds76
Heavy Atoms179
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002643.06
LogP ≤ 5-3.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1063

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,5R,6S)-3-[[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(3S,4R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-2-[2-[2-[(3R,4R,6R)-2-hydroxy-6-[[(3R,4S,6R)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4R,6R)-6-(hydroxymethyl)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4,5-trimethoxy-2-(methoxymethyl)cyclohexyl]sulfanylethoxy]ethylsulfanyl]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-3-[[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(3S,4R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-2-[2-[2-[(3R,4R,6R)-2-hydroxy-6-[[(3R,4S,6R)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4R,6R)-6-(hydroxymethyl)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4,5-trimethoxy-2-(methoxymethyl)cyclohexyl]sulfanylethoxy]ethylsulfanyl]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol?
The IUPAC name of (3S,5R,6S)-3-[[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(3S,4R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-2-[2-[2-[(3R,4R,6R)-2-hydroxy-6-[[(3R,4S,6R)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4R,6R)-6-(hydroxymethyl)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4,5-trimethoxy-2-(methoxymethyl)cyclohexyl]sulfanylethoxy]ethylsulfanyl]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol (CID 161245751) is (3S,5R,6S)-3-[[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(3S,4R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-2-[2-[2-[(3R,4R,6R)-2-hydroxy-6-[[(3R,4S,6R)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4R,6R)-6-(hydroxymethyl)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4,5-trimethoxy-2-(methoxymethyl)cyclohexyl]sulfanylethoxy]ethylsulfanyl]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol.
What is the SMILES notation for (3S,5R,6S)-3-[[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(3S,4R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-2-[2-[2-[(3R,4R,6R)-2-hydroxy-6-[[(3R,4S,6R)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4R,6R)-6-(hydroxymethyl)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4,5-trimethoxy-2-(methoxymethyl)cyclohexyl]sulfanylethoxy]ethylsulfanyl]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol?
The canonical SMILES for (3S,5R,6S)-3-[[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(3S,4R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-2-[2-[2-[(3R,4R,6R)-2-hydroxy-6-[[(3R,4S,6R)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4R,6R)-6-(hydroxymethyl)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4,5-trimethoxy-2-(methoxymethyl)cyclohexyl]sulfanylethoxy]ethylsulfanyl]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol is COCC1O[C@H](O[C@H]2C(COC)O[C@H](O[C@H]3C(COC)O[C@H](O[C@H]4C(COC)O[C@@H](OC)C(OC)[C@@H]4OC)C(OC)[C@@H]3OC)C(OC)[C@@H]2OC)C(OC)C(OC)[C@H]1O[C@@H]1OC(C)C(N[C@H]2C(OC)[C@H](OC)[C@H](CO)C(O)(COC)C2SCCOCCSC2[C@H](N[C@@H]3C(C)O[C@H](O[C@@H]4C(COC)O[C@@H](O[C@@H]5C(COC)O[C@@H](O[C@@H]6C(COC)O[C@@H](O[C@@H]7C(COC)O[C@H](CO)C(OC)[C@H]7OC)C(OC)[C@H]6OC)C(OC)[C@H]5OC)C(OC)[C@H]4OC)C(OC)[C@H]3OC)C(OC)[C@@H](OC)[C@@H](OC)C2(O)COC)[C@@H](OC)C1OC.
What is the InChIKey of (3S,5R,6S)-3-[[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(3S,4R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-2-[2-[2-[(3R,4R,6R)-2-hydroxy-6-[[(3R,4S,6R)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4R,6R)-6-(hydroxymethyl)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4,5-trimethoxy-2-(methoxymethyl)cyclohexyl]sulfanylethoxy]ethylsulfanyl]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol?
The InChIKey is KCGVYIYUTZAKAL-VTCOZOPZSA-N. The full InChI is InChI=1S/C116H212N2O59S2/c1-55-67(81(135-15)94(148-28)107(160-55)170-75-61(47-125-5)164-111(97(151-31)87(75)141-21)175-80-66(52-130-10)169-114(102(156-36)92(80)146-26)177-78-64(50-128-8)167-110(100(154-34)90(78)144-24)173-74-60(46-124-4)163-106(158-38)96(150-30)86(74)140-20)117-69-83(137-17)71(133-13)57(43-119)115(121,53-131-11)104(69)178-41-39-159-40-42-179-105-70(84(138-18)93(147-27)103(157-37)116(105,122)54-132-12)118-68-56(2)161-108(95(149-29)82(68)136-16)171-76-62(48-126-6)165-112(98(152-32)88(76)142-22)174-79-65(51-129-9)168-113(101(155-35)91(79)145-25)176-77-63(49-127-7)166-109(99(153-33)89(77)143-23)172-73-59(45-123-3)162-58(44-120)72(134-14)85(73)139-19/h55-114,117-122H,39-54H2,1-38H3/t55?,56?,57-,58+,59?,60?,61?,62?,63?,64?,65?,66?,67?,68+,69-,70+,71+,72?,73+,74-,75-,76+,77+,78-,79+,80-,81+,82-,83?,84?,85+,86+,87?,88-,89-,90+,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?/m0/s1.
What are the key properties of (3S,5R,6S)-3-[[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(3S,4R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-2-[2-[2-[(3R,4R,6R)-2-hydroxy-6-[[(3R,4S,6R)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4R,6R)-6-(hydroxymethyl)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4,5-trimethoxy-2-(methoxymethyl)cyclohexyl]sulfanylethoxy]ethylsulfanyl]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol?
(3S,5R,6S)-3-[[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(3S,4R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-2-[2-[2-[(3R,4R,6R)-2-hydroxy-6-[[(3R,4S,6R)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4R,6R)-6-(hydroxymethyl)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4,5-trimethoxy-2-(methoxymethyl)cyclohexyl]sulfanylethoxy]ethylsulfanyl]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol has a molecular weight of 2643.06 g/mol, XLogP of -3.15, 76 rotatable bonds, 6 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-3-[[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(3S,4R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-2-[2-[2-[(3R,4R,6R)-2-hydroxy-6-[[(3R,4S,6R)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(3R,4R,6R)-6-(hydroxymethyl)-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4,5-trimethoxy-2-(methoxymethyl)cyclohexyl]sulfanylethoxy]ethylsulfanyl]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol is sourced from PubChem (CID 161245751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).