Geometry & MOs

Info

ID:

47604

PubChem CID:

10534519

Reduced:

S2N17O17C60H93 (1)

Stoich.:

A2B17C17D60E93 (1)

Weight, g/mol:

1390.676892

ΔHf, kcal/mol:

-783.23

Dipole, Da:

2.72

IP(EA), eV:

 -8.39(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-acetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@H]1CSSC[C@H]2C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N2)C)CC(=O)N)NC1=O)C(=O)N)CO)CC5=CC=C(C=C5)O)CCCCN)N

DOS

IR

Vibrations