Wilforol C

Iupac Name：(4aS,6aS,6aS,6bR,8aS,9R,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS No.: 168254-95-3

Molecular Weight：472.71

Modify Date.: 2022-10-28 10:01

Request For Quotation

1. Names and Identifiers

1.1 Name: Wilforol C
1.2 Synonyms: (3α)-3,23-Dihydroxyolean-12-en-28-oic acid 3-Epihederagenol Olean-12-en-28-oic acid, 3,23-dihydroxy-, (3α)-

1.3 CAS No.: 168254-95-3

1.4 CID: 12302572

1.5 Molecular Formula: C30H48O4 (isomer)

1.6 Inchi: InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23+,26-,27-,28+,29+,30-/m0/s1

1.7 InChkey: PGOYMURMZNDHNS-ZBXZNUPFSA-N

1.8 Canonical Smiles: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)O)C

1.9 Isomers Smiles: C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O

2. Properties

2.1 Density: 1.1±0.1 g/cm3

2.1 Boiling point: 589.4±50.0 °C at 760 mmHg

2.1 Refractive index: 1.569

2.1 Flash Point: 324.3±26.6 °C

2.1 Precise Quality: 472.35500

2.1 PSA: 77.76000

2.1 logP: 6.20600

2.1 Color/Form: Powder

3. Computational chemical data

Molecular Weight: 472.71g/mol
Molecular Formula: C₃₀H₄₈O₄
Compound Is Canonicalized: True
XLogP3-AA: 6.8
Exact Mass: 472.35526001
Monoisotopic Mass: 472.35526001
Complexity: 908
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 77.8
Heavy Atom Count: 34
Defined Atom Stereocenter Count: 9
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAACAAADxSggAICCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgAEBIAAQAAQAAFgAAIAAOIyPCPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==