(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

• ChemBase ID: 304318
• Molecular Formular: C33H56O3
• Molecular Mass: 500.79594
• Monoisotopic Mass: 500.42294565
• SMILES: C1[C@@H](C([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)CC[C@H]1C(OC(O1)(C)C)(C)C)C)C)C3)(C)C)O
• Canonical SMILES: C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CC[C@@H]1OC(OC1(C)C)(C)C
• InChI: InChI=1S/C33H56O3/c1-21(10-13-26-28(4,5)36-29(6,7)35-26)22-14-16-31(9)24-12-11-23-27(2,3)25(34)15-17-32(23)20-33(24,32)19-18-30(22,31)8/h21-26,34H,10-20H2,1-9H3/t21-,22-,23+,24+,25+,26+,30-,31+,32-,33+/m1/s1
• InChIKey: NHOVENLMJPWCSK-YKTJEFOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-yl]pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-ol
• IUPAC Traditional name: (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-yl]pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-ol
• Synonyms: Cycloartane-3,24,25-triol 24,25-acetonide

Database IDs

• CAS Number: 57576-31-5

CALCULATED PROPERTIES

• Acid pKa: 19.489408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.109648
• LogD (pH = 7.4): 7.109648
• Log P: 7.109648
• Molar Refractivity: 146.5878 cm^3
• Polarizability: 59.149086 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Cryst.