chempirical

Calcitonin eel

C146H243N43O47S2CAS 57014-02-53416.92 g/mol

Open in Covalent MOL file
ONHOHONONHHNHNNH2ONHOHONHOHOONHONHONHONHONHHOONONH2NHOONH2HNONHONH2HNONNHNHOHNOOHONHOOH2NNHOOHHNONHONH2NHONHONHONHOSHHNOOHHNOHONHONHOONH2NHOOHHNOSHNH2HO
AlcoholAmideCarboxylic acidGuanidinePhenolPrimary amineThiol

Properties

Molecular formula
C146H243N43O47S2
Molar mass
3416.92 g/mol
Exact mass
3414.7388 Da
logP
-19.16Crippen estimate
Polar surface area
1462.0 Ų
H-bond donors / acceptors
52 / 52
Rotatable bonds
111
Stereocentres
R, S, S, S, S, S, R, S, S, S, S, R, S, S, S, S, S, S, S, S, S, S, S, S, S, R, S, R, S, S, S, S, Rin 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
57014-02-5
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N)O
InChIKey
VSHJAJRPRRNBEK-LMVCGNDWSA-N
InChI
InChI=1S/C146H243N43O47S2/c1-66(2)47-88(175-140(231)112(72(13)14)184-137(228)100(64-238)181-143(234)115(76(18)195)187-136(227)99(62-192)180-130(221)92(51-70(9)10)172-132(223)94(54-105(152)200)174-135(226)97(60-190)178-119(210)81(149)63-237)120(211)159-58-107(202)163-82(27-20-22-42-147)121(212)169-91(50-69(7)8)129(220)179-98(61-191)134(225)167-85(36-39-103(150)198)123(214)165-87(38-41-109(204)205)124(215)171-90(49-68(5)6)128(219)173-93(53-79-56-156-65-161-79)131(222)164-83(28-21-23-43-148)122(213)170-89(48-67(3)4)127(218)166-86(37-40-104(151)199)126(217)186-114(75(17)194)142(233)177-96(52-78-32-34-80(197)35-33-78)144(235)189-46-26-31-102(189)138(229)168-84(29-24-44-157-146(154)155)125(216)185-113(74(16)193)141(232)176-95(55-110(206)207)133(224)183-111(71(11)12)139(230)160-57-106(201)162-73(15)118(209)158-59-108(203)182-116(77(19)196)145(236)188-45-25-30-101(188)117(153)208/h32-35,56,65-77,81-102,111-116,190-197,237-238H,20-31,36-55,57-64,147-149H2,1-19H3,(H2,150,198)(H2,151,199)(H2,152,200)(H2,153,208)(H,156,161)(H,158,209)(H,159,211)(H,160,230)(H,162,201)(H,163,202)(H,164,222)(H,165,214)(H,166,218)(H,167,225)(H,168,229)(H,169,212)(H,170,213)(H,171,215)(H,172,223)(H,173,219)(H,174,226)(H,175,231)(H,176,232)(H,177,233)(H,178,210)(H,179,220)(H,180,221)(H,181,234)(H,182,203)(H,183,224)(H,184,228)(H,185,216)(H,186,217)(H,187,227)(H,204,205)(H,206,207)(H4,154,155,157)/t73-,74+,75+,76+,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,111-,112-,113-,114-,115-,116-/m0/s1

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