(1S,2S,13R,21R)-22-(Cyclopropylmethyl)-7-Isothiocyanato-14-Oxa-11,22-Diazaheptacyclo[13.9.1.0~1,13~.0~2,21~.0~4,12~.0~5,10~.0~19,25~]Pentacosa-4(12),5,7,9,15(25),16,18-Heptaene-2,16-Diol
Properties
Property | Value |
---|---|
Formula | C27H25N3O3S |
IUPAC Name | (2r,13s,21r)-22-(cyclopropylmethyl)-7-isothiocyanato-14-oxa-11,22-diazaheptacyclo[13.9.1.0 1,13 .0 2,21 .0 4,12 .0 5,10 .0 19,25 ]pentacosa-4(12),5,7,9,15(25),16,18-heptaene-2,16-diol |
Molecular Mass | 471.571 g·mol−1 |
Heat of Formation | 99.4 ± 16.7 kJ·mol−1 |
Dipole Moment | 6.87 ± 1.08 D |
Volume | 535.97 Å 3 |
Surface Area | 436.85 Å 2 |
HOMO Energy | -8.37 ± 0.55 eV |
LUMO Energy | 2.15 ± eV |
Point Group Symmetry | C1 |
InChIKey | PHACSLSFPGYKLR-YICISRLPSA-N |
QR Code | Generate QR Code |
Links | PubChem ChemSpider |
DOI | |
Downloads | Get JSON data Get MOL2 data Get SVG Image |
Elements | H C S O N |