Geometry & MOs

Info

ID:	328406
PubChem CID:	126706210
Reduced:	SN11O13C40H61 (1)
Stoich.:	AB11C13D40E61 (1)
Weight, g/mol:	1078.522595
ΔH_f, kcal/mol:	-509.46
Dipole, Da:	6.63
IP(EA), eV:	-8.26(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-[3-acetamido-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-acetyl-3-hydroxy-6-[hydroxy-[2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]phosphoryl]oxy-3-methyloxan-4-yl] carbamate

Drug info:

PubChemData

Smile

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCS(=O)CCC(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N(C)CC(=O)NC(C)(C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCS(=O)CCC(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N(C)CC(=O)NC(C)(C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCS(=O)CCC(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N(C)CC(=O)NC(C)(C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):