AIDS165224 - PubChem Public Chemical Database


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AIDS165224 - Compound Summary (CID 503142)

Table of Contents

Synonyms

Properties Computed from Structure:

Molecular Weight	485.52624 [g/mol]
Molecular Formula	C₂₆H₃₁NO₈
XLogP3-AA	4.8
H-Bond Donor	1
H-Bond Acceptor	8
Rotatable Bond Count	12
Tautomer Count	2
Exact Mass	485.204967
MonoIsotopic Mass	485.204967
Topological Polar Surface Area	109
Heavy Atom Count	35
Formal Charge	0
Complexity	706
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

Descriptors Computed from Structure:

IUPAC Name: methyl
2-methoxy-5-[4-(methoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-
methylphenyl)but-1-enyl]-3-methylbenzoate
Canonical SMILES: CC1=CC(=CC(=C1OC)C(=O)OC)C(=CCCNC(=O)OC)C2=CC(=C(C(=C2)C)OC)C(=O)OC
InChI: InChI=1S/C26H31NO8/c1-15-11-17(13-20(22(15)31-3)24(28)33-5)19(9-8-10-27-
26(30)35-7)18-12-16(2)23(32-4)21(14-18)25(29)34-6/h9,11-14H,8,10H2,
1-7H3,(H,27,30)

InChIKey: SDNMTFBPQADSSB-UHFFFAOYSA-N

Compound Information:

CID 503142

Create Date: 2005-08-02

Similar Compounds: 12 Links

Similar Conformers: 5 Links View Conformers