TERT-BUTYL {(1S,3S)-3-{(S)- HYDROXY[4-METHOXY-3-(3-METHOXYPROPOXY)PHENYL]METHYL}-4-METHYL-1-[ (2S,4S)-5-OXO-4-(PROPAN-2-YL)TETRAHYDROFURAN-2-YL ]PENTYL}CARBAMATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key LNEJMHYXEHINSY-KAXXXCGQSA-N
Smiles COCCCOc1cc(ccc1OC)[C@@H](O)[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]1C[C@@H](C(C)C)C(=O)O1)C(C)C
InChI
InChI=1S/C30H49NO8/c1-18(2)21(27(32)20-11-12-24(36-9)26(15-20)37-14-10-13-35-8)16-23(31-29(34)39-30(5,6)7)25-17-22(19(3)4)28(33)38-25/h11-12,15,18-19,21-23,25,27,32H,10,13-14,16-17H2,1-9H3,(H,31,34)/t21-,22-,23-,25-,27+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H49N1O8
Molecular Weight 551.35
AlogP 5.49
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 116.04
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 934841-33-5
NORMAN SUSDAT
ChemSpider 23353684.0
CONTENTS