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Chemistry

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Also known as: Hydroxocobalamin hydrochloride, 58288-50-9
Molecular Formula
C62H91ClCoN13O15P
Molecular Weight
1383.8  g/mol
InChI Key
BBQILPBAMXKFOB-BXSGNKEGSA-L

Hydroxocobalamin Hydrochloride
1 2D Structure

Hydroxocobalamin Hydrochloride

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
cobalt(2+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate;hydrate;hydrochloride
2.1.2 InChI
InChI=1S/C62H90N13O14P.ClH.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H;;1H2/q;;+2;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;;/m1.../s1
2.1.3 InChI Key
BBQILPBAMXKFOB-BXSGNKEGSA-L
2.1.4 Canonical SMILES
CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.Cl.[Co+2]
2.1.5 Isomeric SMILES
CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=N7)/C=C\8/C([C@@H](C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.Cl.[Co+2]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Hydroxocobalamin Hydrochloride

2. 58288-50-9

2.3 Create Date
2010-07-28
3 Chemical and Physical Properties
Molecular Weight 1383.8 g/mol
Molecular Formula C62H91ClCoN13O15P
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count20
Rotatable Bond Count26
Exact Mass1382.551567 g/mol
Monoisotopic Mass1382.551567 g/mol
Topological Polar Surface Area453 Ų
Heavy Atom Count93
Formal Charge0
Complexity3150
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count4

API Reference Price

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MUMBAI","customerAddress":""},{"dataSource":"API Export","activeIngredients":"","year":"2023","qtr":"Q1","strtotime":1672770600,"product":"HYDROXOCOBALAMIN HYDROCHLORIDE BP\/EP","address":"207\/208,UDYOG BHAVAN,SONAWALA ROAD, GOREGAON EAST Contact No: 919869435","city":"MUMBAI","supplier":"SUPRIYA LIFESCIENCE","supplierCountry":"INDIA","foreign_port":"AUCKLAND","customer":"CONSIGNEE","customerCountry":"NEW ZEALAND","quantity":"5.00","actualQuantity":"5","unit":"KGS","unitRateFc":"9000","totalValueFC":"44594.2","currency":"USD","unitRateINR":729200,"date":"04-Jan-2023","totalValueINR":"3646000","totalValueInUsd":"44594.2","indian_port":"BOMBAY AIR","hs_no":"29362690","bill_no":"6689196","productDescription":"API","marketType":"REGULATED MARKET","country":"NEW ZEALAND","selfForZScoreResived":"Pharma Grade","supplierPort":"BOMBAY AIR","supplierAddress":"207\/208,UDYOG BHAVAN,SONAWALA ROAD, GOREGAON EAST Contact No: 919869435, MUMBAI","customerAddress":""},{"dataSource":"API 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24-Jun-2021
30-Mar-2024
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