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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Chembl393824

Molecular Formula

C₃₀H₄₆O₄

Molecular Weight

470.7 g/mol

InChI Key

MPDGHEJMBKOTSU-HDCNTZMNSA-N

1 2D Structure

18 Beta-Glycyrrhetinic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

2.1.2 InChI

InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23?,26+,27+,28-,29+,30+/m0/s1

2.1.3 InChI Key

MPDGHEJMBKOTSU-HDCNTZMNSA-N

2.1.4 Canonical SMILES

CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C

2.1.5 Isomeric SMILES

C[C@]12CC[C@@](C[C@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl393824

2.3 Create Date

2009-11-19

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₄₆O₄
Molecular Weight	470.7 g/mol
XLogP3	6.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	470.33960994 g/mol
Monoisotopic Mass	470.33960994 g/mol
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	965
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1