chempirical

Katacalcin

C97H154N34O36S2CAS 85916-47-82436.62 g/mol

Open in Covalent MOL file
OHNONH2OHONHOOH2NNHOONH2NHONOSNHONHOHNONNHNHONONHNHH2NNHONHNHNOOOHNHONHHNNH2NHOOOHHNOHNOOOHNHOHONHOHONHOSNHOOOHNH2O
AlcoholAmideCarboxylic acidEtherGuanidinePrimary amineSulfide

Properties

Molecular formula
C97H154N34O36S2
Molar mass
2436.62 g/mol
Exact mass
2435.0706 Da
logP
-15.31Crippen estimate
Polar surface area
1137.1 Ų
H-bond donors / acceptors
37 / 38
Rotatable bonds
79
Stereocentres
S, S, S, S, S, S, S, S, S, S, S, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
85916-47-8
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC(=O)C(CC4=CN=CN4)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)C(CO)NC(=O)C(CCSC)NC(=O)[C@H](CC(=O)O)N)OC
InChIKey
BOARIOLZPFSAQJ-NQSKQZERSA-N
InChI
InChI=1S/C97H154N34O36S2/c1-43(2)29-55(119-83(154)60(36-72(143)144)123-86(157)62(39-132)127-87(158)63(40-133)126-79(150)52(21-27-168-7)113-75(146)48(98)32-70(139)140)81(152)115-51(18-20-69(137)138)77(148)114-49(13-9-23-108-96(102)103)76(147)122-59(35-71(141)142)84(155)120-56(30-46-37-106-41-110-46)82(153)117-53(14-10-24-109-97(104)105)93(163)130-25-12-16-65(130)89(160)124-57(31-47-38-107-42-111-47)85(156)128-73(44(3)4)90(161)129-92(167-6)91(162)118-54(22-28-169-8)94(164)131-26-11-15-64(131)88(159)116-50(17-19-66(99)134)78(149)121-58(33-67(100)135)80(151)112-45(5)74(145)125-61(95(165)166)34-68(101)136/h37-38,41-45,48-65,73,92,132-133H,9-36,39-40,98H2,1-8H3,(H2,99,134)(H2,100,135)(H2,101,136)(H,106,110)(H,107,111)(H,112,151)(H,113,146)(H,114,148)(H,115,152)(H,116,159)(H,117,153)(H,118,162)(H,119,154)(H,120,155)(H,121,149)(H,122,147)(H,123,157)(H,124,160)(H,125,145)(H,126,150)(H,127,158)(H,128,156)(H,129,161)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,165,166)(H4,102,103,108)(H4,104,105,109)/t45-,48-,49?,50-,51?,52?,53-,54-,55?,56?,57-,58-,59?,60-,61-,62-,63?,64-,65-,73-,92-/m0/s1

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Type any one amount. The others follow from the molar mass.

Work with Katacalcin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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