Molecule

{5-[(2R)-2-[(3S,6R,9R,11S,15S,18S,20R,21R,24R,25R)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-18-hexadecanamido-11,20,21,25-tetrahydroxy-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosan-6-yl]-2-hydroxyethyl]-2-hydr

AlkaPlorer ID: AK331831

Synonym: None

IUPAC Name: [5-[(2R)-2-[(3S,6R,9R,11S,15S,18S,20R,21R,24R,25R)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(hexadecanoylamino)-11,20,21,25-tetrahydroxy-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate

Structure

SMILES: CCCCCCCCCCCCCCCC(O)=N[C@H]1C[C@@H](O)[C@@H](O)N=C(O)[C@H]2[C@H](O)CCN2C(=O)[C@H]([C@H](O)CC(=N)O)N=C(O)[C@@H]([C@H](O)CC2=CC=C(O)C(OS(=O)(=O)O)=C2)N=C(O)[C@H]2C[C@H](O)CN2C(=O)[C@H](CO)N=C1O

InChI: InChI=1S/C49H78N8O20S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-39(66)51-29-23-36(64)45(69)55-47(71)42-33(61)18-19-56(42)49(73)41(35(63)24-38(50)65)54-46(70)40(34(62)20-27-16-17-32(60)37(21-27)77-78(74,75)76)53-44(68)31-22-28(59)25-57(31)48(72)30(26-58)52-43(29)67/h16-17,21,28-31,33-36,40-42,45,58-64,69H,2-15,18-20,22-26H2,1H3,(H2,50,65)(H,51,66)(H,52,67)(H,53,68)(H,54,70)(H,55,71)(H,74,75,76)/t28-,29-,30-,31+,33+,34+,35+,36+,40+,41-,42+,45+/m0/s1

InChIKey: AHWAQZYBDSUNQC-GCECNCTKSA-N

Reference

PubChem CID: 163186396

LOTUS: LTS0092841

SuperNatural Ⅲ: SN0006074-03

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Coleophoma crateriformis	Coleophoma	Dermateaceae	Helotiales	Leotiomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 1131.2660000000003

TPSA？: 473.0900000000001

MolLogP？: 1.500570000000009

Number of H-Donors: 16

Number of H-Acceptors: 19

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi