Geometry & MOs

Info

ID:

85251

PubChem CID:

49873021

Reduced:

S4N18O31C106H133 (1)

Stoich.:

A4B18C31D106E133 (1)

Weight, g/mol:

2268.814404

ΔHf, kcal/mol:

-1176.09

Dipole, Da:

18.34

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.377198

Charge, e:

 1

Chem-info

IUPAC name:

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[2-[2-[[3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-5-sulfophenyl]sulfonylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-6-[2-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]sulfonylethylamino]hexanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCNCCS(=O)(=O)C1=CC=C(C=C1)NC2=C3C(=C(C=C2)S(=O)(=O)O)C(=O)C4=C(C3=O)C(=CC=C4)N)C(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC)NC(=O)COCCOCCNS(=O)(=O)C6=CC(=C(C=C6)C7=C8C=C9CCC[N+]1=C9C(=C8OC2=C7C=C3CCCN4C3=C2CCC4)CCC1)S(=O)(=O)O

DOS

IR

Vibrations