(1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

• ChemBase ID: 301235
• Molecular Formular: C30H48O5
• Molecular Mass: 488.69912
• Monoisotopic Mass: 488.35017464
• SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC3[C@@]4(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)C2[C@H]1C)C)C(=O)O
• Canonical SMILES: OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2(C1CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1(C2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C
• InChI: InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21?,22?,23?,24+,26+,27+,28-,29-,30+/m1/s1
• InChIKey: JXSVIVRDWWRQRT-BEELBYNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
• IUPAC Traditional name: (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• Synonyms: Dammarolic acid; Asiatic acid

Database IDs

• CAS Number: 464-92-6
• MDL Number: MFCD00238541

CALCULATED PROPERTIES

• Acid pKa: 4.7441254
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.4007869
• LogD (pH = 7.4): 1.6238283
• Log P: 4.2261305
• Molar Refractivity: 136.8342 cm^3
• Polarizability: 54.46818 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 325-330°C

Safety Information

• RTECS: YU9580000
• TSCA Listed: 否

Product Information

• Purity: 97%