Sequosempervirin D

CAT: 0926-PJB71919-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-PJB71919-02Size:10 mg

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CAS Number

864719-19-7

MDL Number

MFCD28100713

Smiles

CC1 (OCC (O1) C (C=CC2=CC=C (C=C2) O) C3=CC (=C (C=C3) O) OC) C

Molecular Formula

C21H24O5

Molecular Weight

356.4 g/mol

Controlled

Chemical Information

Sequosempervirin D

Sequosempervirin D is a member of phenols. It has a role as a metabolite.

CAS Number	864719-19-7
PubChem CID	70698242
IUPAC Name	4-[(E,1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-hydroxyphenyl)prop-2-enyl]-2-methoxyphenol
Molecular Formula	C21H24O5
Molecular Weight	356.4
XLogP	3.8
Topological Polar Surface Area	68.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	26
Formal Charge	0
Complexity	469

SMILES

CC1(OC[C@@H](O1)[C@@H](/C=C/C2=CC=C(C=C2)O)C3=CC(=C(C=C3)O)OC)C

InChI

InChI=1S/C21H24O5/c1-21(2)25-13-20(26-21)17(10-6-14-4-8-16(22)9-5-14)15-7-11-18(23)19(12-15)24-3/h4-12,17,20,22-23H,13H2,1-3H3/b10-6+/t17-,20+/m0/s1

InChIKey

UFTSEQNPKRKIAA-IDGDSFQDSA-N

Chemical Structure

2D Structure

CAS: 864719-19-7

CID: 70698242

Formula: C21H24O5

MW: 356.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	356.4
XLogP3	3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	356.16237386
Monoisotopic Mass	356.16237386
Topological Polar Surface Area	68.2 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	469
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
PJB71917-01	Sequosempervirin B
SNA87755-01	D-Lys-D-Leu-D-Val-D-Phe-D-Phe-D-Ala trifluoroacetate
FA108406-01	H-D-Ala-D-Ala-D-Ala-D-Ala-D-Ala-D-Ala-OH
FA108403-01	H-D-Ala-D-Ala-D-Ala-D-Ala-D-Ala-OH
FC110132-01	H-Cys (NPys) -D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-NH2 trifluoroacetate salt
VAC-00149-01	[D-Arg1, D-Pro2, D-Phe7, D-His9]-Substance P
FA108400-01	H-D-Ala-D-Ala-D-Ala-D-Ala-OH
FF111356-01	Fmoc-D-Pro-D-Pro-D-Pro-D-Pro-OH
NLA84687-01	D-Arabinose-2-D
UGA78376-01	D-Ribose-3-D

Catalog	Name
HY-N1289	Sequosempervirin B
TN4996	Sequosempervirin D