(1S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-ol

• ChemBase ID: 306331
• Molecular Formular: C30H48O3
• Molecular Mass: 456.70032
• Monoisotopic Mass: 456.3603454
• SMILES: C1[C@@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@]3(C=C1)[C@H]1[C@](CC2)(CO3)CCC(C1)(C)C)C)C)C)(C)CO)O
• Canonical SMILES: OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)CC[C@@]1([C@H]3CC(CC1)(C)C)CO2)C)C
• InChI: InChI=1S/C30H48O3/c1-24(2)13-15-29-16-14-28(6)27(5)11-7-20-25(3,10-9-23(32)26(20,4)18-31)21(27)8-12-30(28,33-19-29)22(29)17-24/h8,12,20-23,31-32H,7,9-11,13-19H2,1-6H3/t20-,21-,22-,23+,25+,26+,27-,28+,29-,30+/m1/s1
• InChIKey: AXHYCHLBHJUCPN-TYFPGHAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracos-15-en-10-ol
• IUPAC Traditional name: (1S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracos-15-en-10-ol
• Synonyms: 16-Deoxysaikogenin F

Database IDs

• CAS Number: 57475-62-4

CALCULATED PROPERTIES

• Acid pKa: 14.485936
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.1215215
• LogD (pH = 7.4): 5.1215215
• Log P: 5.1215215
• Molar Refractivity: 133.5103 cm^3
• Polarizability: 53.304802 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder