Grassystatin A
AlkaPlorer ID: AK003332
Synonym: None
IUPAC Name: methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(3S,4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]oxy-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Structure
SMILES: COC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1=CC=CC=C1)N(C)C(=O)[C@H](C)N=C(O)[C@@H](N=C(O)C[C@H](O)[C@H](CC(C)C)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChI: InChI=1S/C58H95N9O16/c1-30(2)25-38(43(69)29-45(71)64-46(36(12)68)52(74)60-35(11)54(76)66(15)42(27-37-21-18-17-19-22-37)55(77)67-24-20-23-41(67)56(78)81-16)61-51(73)40(28-44(59)70)62-50(72)39(26-31(3)4)63-53(75)48(33(7)8)82-58(80)49(34(9)10)83-57(79)47(32(5)6)65(13)14/h17-19,21-22,30-36,38-43,46-49,68-69H,20,23-29H2,1-16H3,(H2,59,70)(H,60,74)(H,61,73)(H,62,72)(H,63,75)(H,64,71)/t35-,36+,38-,39-,40-,41-,42+,43-,46-,47-,48+,49-/m0/s1
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Reference
PubChem CID: 44255320
LOTUS: LTS0185515
SuperNatural Ⅲ: SN0179949-01
NPASS: NPC297145
{NPAtlas: NPA013907
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
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Properties Information
Molecule Weight: 1174.444999999999
TPSA？: 370.25000000000006
MolLogP？: 5.736670000000018
Number of H-Donors: 9
Number of H-Acceptors: 17
RingCount: 2