Berberine Ursodeoxycholate

Synopsis, Chemistry

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Also known as: Vm8kq3w8gm, 1868138-66-2, Unii-vm8kq3w8gm, Hy-147246, Cs-0541976

Molecular Formula

C₄₄H₅₇NO₈

Molecular Weight

727.9 g/mol

InChI Key

FHZVFXJRSFLYDY-FUXQPCDDSA-M

FDA UNII

VM8KQ3W8GM

1 2D Structure

Berberine Ursodeoxycholate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene

2.1.2 InChI

InChI=1S/C24H40O4.C20H18NO4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);3-4,7-10H,5-6,11H2,1-2H3/q;+1/p-1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-;/m1./s1

2.1.3 InChI Key

FHZVFXJRSFLYDY-FUXQPCDDSA-M

2.1.4 Canonical SMILES

CC(CCC(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC

2.1.5 Isomeric SMILES

C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC

2.2 Other Identifiers

2.2.1 UNII

VM8KQ3W8GM

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Vm8kq3w8gm

2. 1868138-66-2

3. Unii-vm8kq3w8gm

4. Hy-147246

5. Cs-0541976

2.4 Create Date

2019-03-24

3 Chemical and Physical Properties

Molecular Formula	C₄₄H₅₇NO₈
Molecular Weight	727.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	727.40841778 g/mol
Monoisotopic Mass	727.40841778 g/mol
Topological Polar Surface Area	121 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	1090
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2