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C50H81N15O9CAS 103613-84-91036.29 g/mol

Open in Covalent MOL file
HNOHNONNH2H2NNONNH2H2NHNONHOHNONHOHNOHOHN
AmideGuanidinePhenolSecondary amine

Properties

Molecular formula
C50H81N15O9
Molar mass
1036.29 g/mol
Exact mass
1035.6342 Da
logP
-1.90Crippen estimate
Polar surface area
385.1 Ų
H-bond donors / acceptors
13 / 12
Rotatable bonds
33
Stereocentres
R, S, S, S, S, Sin SMILES atom order

Identifiers

CAS number
103613-84-9
SMILES
CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC
InChIKey
JENWDDCMEATQSR-ONSKYXJOSA-N
InChI
InChI=1S/C50H81N15O9/c1-8-56-44(70)37(24-30(2)3)64-47(73)40(17-13-23-58-50(53)54)65(7)48(74)35(16-12-22-57-49(51)52)62-45(71)38(25-31(4)5)63-46(72)39(27-32-14-10-9-11-15-32)61-42(68)29-59-41(67)28-60-43(69)36(55-6)26-33-18-20-34(66)21-19-33/h9-11,14-15,18-21,30-31,35-40,55,66H,8,12-13,16-17,22-29H2,1-7H3,(H,56,70)(H,59,67)(H,60,69)(H,61,68)(H,62,71)(H,63,72)(H,64,73)(H4,51,52,57)(H4,53,54,58)/t35-,36-,37+,38-,39-,40-/m0/s1

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