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Details

Stereochemistry ABSOLUTE
Molecular Formula C76H52O46.C37H59NO11
Molecular Weight 2395.0629
Optical Activity UNSPECIFIED
Defined Stereocenters 23 / 23
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of GERMERINE TANNATE

SMILES

CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]4C[C@@]56O[C@@]7(O)[C@@H](C[C@@H](O)[C@H]5[C@]14O)[C@]6(C)CC[C@@H]7OC(=O)[C@@](C)(O)CC.OC8=CC(=CC(O)=C8O)C(=O)OC9=CC(=CC(O)=C9O)C(=O)OC[C@H]%10O[C@@H](OC(=O)C%11=CC(O)=C(O)C(OC(=O)C%12=CC(O)=C(O)C(O)=C%12)=C%11)[C@H](OC(=O)C%13=CC(OC(=O)C%14=CC(O)=C(O)C(O)=C%14)=C(O)C(O)=C%13)[C@@H](OC(=O)C%15=CC(OC(=O)C%16=CC(O)=C(O)C(O)=C%16)=C(O)C(O)=C%15)[C@@H]%10OC(=O)C%17=CC(OC(=O)C%18=CC(O)=C(O)C(O)=C%18)=C(O)C(O)=C%17

InChI

InChIKey=VSMZYMAKXUFSAV-XRDORSHQSA-N
InChI=1S/C76H52O46.C37H59NO11/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26;1-8-19(4)30(41)48-29-27(40)26-20(17-38-16-18(3)10-11-24(38)34(26,7)44)21-15-35-28(36(21,29)45)22(39)14-23-32(35,5)13-12-25(37(23,46)49-35)47-31(42)33(6,43)9-2/h1-20,52,63-65,76-101H,21H2;18-29,39-40,43-46H,8-17H2,1-7H3/t52-,63-,64+,65-,76+;18-,19+,20-,21-,22+,23-,24-,25-,26+,27+,28+,29-,32-,33-,34+,35+,36-,37?/m10/s1

HIDE SMILES / InChI

Molecular Formula C37H59NO11
Molecular Weight 693.8645
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 18 / 18
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula C76H52O46
Molecular Weight 1701.1985
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
PMC1R2UC3Q
Record Status Validated (UNII)
Record Version