Geometry & MOs

Info

ID:

328309

PubChem CID:

126700656

Reduced:

S4N16O22C67H78 (1)

Stoich.:

A4B16C22D67E78 (1)

Weight, g/mol:

1786.792597

ΔHf, kcal/mol:

-730.79

Dipole, Da:

8.18

IP(EA), eV:

 -8.24(-2.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[[5-[3-[(11S,12S,21R,22R)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-2,5-dimethylhexan-2-yl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC[C@@H]1[C@H](C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=CC1=N2)N6)C)C(=O)C5C(=O)OC)CCC(=O)NNC(=O)OC(CCSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)NCCS(=O)(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)C7=CC=C(C=C7)NCC8=CN=C9C(=N8)C(=O)NC(=N9)N)S(=O)(=O)O)C)C)C(=O)C)C

DOS

IR

Vibrations