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ChemSpider ID: |
10470357
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Empirical Formula: |
C129H221N3O53
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Molecular Weight: |
2662.1233
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Nominal Mass: |
2659
Da
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Average Mass: |
2662.1233
Da
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Monoisotopic Mass: |
2660.469029
Da
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Systematic Name: |
(E)-10-[6-[12-[1-[9-[4-[(E)-10-[6-[4-[6-[(3Z,5E,12Z)-21-[6-[(Z)-5-[6-[2-[5-(aminomethyl)-3-hydroxy-tetrahydrofuran-2-yl]ethyl]-4,7-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxy-pent-1-enyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylene-henicosa-3,5,12-trienyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]-2,3-dihydroxy-butyl]-4,5-dihydroxy-tetrahydropyran-2-yl]-2,6,9,10-tetrahydroxy-3-methyl-dec-4-enyl]-2,3-dihydroxy-5,7-dioxabicyclo[2.2.1]heptan-6-yl]-8-hydroxy-nonyl]-3,5-dimethyl-7,8-dioxabicyclo[3.2.1]octan-6-yl]-1,2,3,4,5-pentahydroxy-11-methyl-dodecyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(3-hydroxypropylamino)-3-oxo-prop-1-enyl]-3,7-dimethyl-dec-6-enamide
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SMILES: |
OC5C(O)C(OC(CC(O)/C=C\C=C\CC(O)C(O)C(O)C\C=C/C(=C)CCC(O)C(O)C(O)C(C)CC4OC(\C=C/C(O)C(O)CC1CC3CC(O1)C(CCC2OC(CN)CC2O)O3)C(O)C(O)C4O)C5O)CC(O)C(O)CC6OC(CC(O)C6O)C(O)C(O)CCC(O)/C=C/C(C)C(O)CC%10%11OC(CC(
O)CCCCCCCC79CC(C)CC(C)(O7)C(CC(C)CCCCCC(O)C(O)C(O)C(O)C(O)C8OC(CC(O)C(O)C(\C)=C\C(O)CC(C)C(O)C(=O)N/C=C/C(=O)NCCCO)C(O)C(O)C8O)O9)C(O%10)C(O)C%11O
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InChI: |
InChI=1/C129H221N3O53/c1-62(29-33-81(143)108(158)103(153)68(7)47-93-111(161)116(166)110(160)91(178-93)36-35-76(138)82(144)51-73-50-74-53-92(176-73)90(175-74)38-37-89-85(147)52-75(61-130)177-89)23-20-28-78(140)105(155)77(139)26-18-13-16-25-70(135)48-94-112(162)117(167)113(163)97(179-94)55-84(146)83(145)54-95-107(157)87(149)57-96(180-95)106(156)80(142)34-32-69(134)31-30-65(4)88(150)60-129-125(173)122(172)123(184-129)99(182-129)49-71(136)24-15-10-9-11-19-40-128-59-64(3)58-127(8,185-128)100(183-128)44-63(2)22-14-12-17-27-79(141)109(159)115(165)119(169)121(171)124-120(170)118(168)114(164)98(181-124)56-86(148)102(152)66(5)45-72(137)46-67(6)104(154)126(174)132-42-39-101(151)131-41-21-43-133/h13,16,18,20,23,25,30-31,35-36,39,42,45,63-65,67-100,102-125,133-150,152-173H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-38,40-41,43-44,46-61,130H2,2-8H3,(H,131,151)(H,132,174)/b18-13+,23-20-,25-16-,31-30+,36-35-,42-39+,66-45+
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InChIKey: |
MQOXGMFXKFFCFN-JDRAGAMFBT
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LogP: |
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# of Rule of 5 Violations: |
3
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ACD/LogD (pH 5.5): |
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ACD/LogD (pH 7.4): |
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ACD/BCF (pH 5.5): |
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ACD/BCF (pH 7.4): |
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ACD/KOC (pH 5.5): |
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ACD/KOC (pH 7.4): |
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#H bond acceptors: |
56
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#H bond donors: |
44
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#Freely Rotating Bonds: |
121
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Polar Surface Area: |
994.95
Å2
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Index of Refraction: |
1.606
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Molar Refractivity: |
668.26
cm3
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Molar Volume: |
1937
cm3
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Polarizability: |
264.92
10-24cm3
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Surface Tension: |
71.6
dyne/cm
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Density: |
1.374
g/cm3
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Flash Point: |
°C
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Enthalpy of Vaporization: |
kJ/mol
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Boiling Point: |
°C at 760 mmHg
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Vapour Pressure: |
mmHg at 25°C
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