tracheloside

tracheloside

CAS: 33464-71-0

Formula: C27H34O12

SMILES: COC1=CC=C(C[C@H]2COC(=O)[C@]2(O)CC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC)=C2)C=C1OC

IUPAC: (3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

InChI: InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3/t16-,21+,22+,23-,24+,25+,27-/m0/s1

Composition: C (58.90%), H (6.22%), O (34.87%)

Molar Mass: 550.557

Atom Count: 73

Heavy Atom Count: 39

Properties

Properties

Common Names	tracheloside
Aromatic Ring Count	2
Asymmetric Atom Count	7
Exact Mass	550.205026535
Formal Charge	0
FSP3	0.52
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	5
InChIKey	LWYAMIUSVGPFKS-CGLYQLBNSA-N
Lipinski's Rule of Five
Molar Refractivity	133.72
Topological Polar Surface Area	173.6
Polarizability	53.55
Ring Count	4
Rotatable Bond Count	10

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Purity	LeadTime	CAS	PacketSize	UnitPrice
99.77%	<7 Days	33464-71-0		$52.36-$188.87$52.36$111.27$188.87