C95H173N10O46 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VYE4
FormulaC95H173N10O46
IUPAC InChI Key
QOTSCSFDPNVZOD-RFCNRCOBSA-N
IUPAC InChI
InChI=1S/C95H173N10O46/c1-32(2)9-8-10-33(3)39-13-14-40-38-12-11-36-21-37(17-19-94(36,6)41(38)18-20-95(39,40)7)132-53(119)16-15-52(118)105-63-74(130)83(51(31-115)142-93(63)151-80-48(28-112)139-90(60(102)71(80)127)147-82-50(30-114)141-91(62(73(82)129)104-35(5)117)149-78-46(26-110)137-86(58(100)69(78)125)143-75-43(23-107)133-84(131)54(96)66(75)122)148-89-57(99)68(124)77(45(25-109)136-89)145-87-59(101)70(126)79(47(27-111)138-87)150-92-61(103-34(4)116)72(128)81(49(29-113)140-92)146-88-56(98)67(123)76(44(24-108)135-88)144-85-55(97)65(121)64(120)42(22-106)134-85/h32-51,54-93,103-104,106-117,120-131H,8-31,98-101H2,1-7,96-97,102H3,(H,105,118)/t33-,34+,35+,36-,37+,38+,39-,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,54-,55-,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-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)[NH3+])O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N[C@@H](O)C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)[NH3+])O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N[C@@H](O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)O)NC(=O)CCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)C
Number of atoms324
Net Charge3
Forcefieldmultiple
Molecule ID302846
Visibility Public
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QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time2:04:16 (hh:mm:ss)

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