(1S,6R,8R,11R,12S,15S,16R,19S,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,19-diol

• ChemBase ID: 304863
• Molecular Formular: C30H50O3
• Molecular Mass: 458.7162
• Monoisotopic Mass: 458.37599546
• SMILES: C1[C@@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@](CC2)(C)CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CC[C@H](C3(C)C)O)C)C)(CO)C)O
• Canonical SMILES: OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@H](C3(C)C)O)C1)C)C
• InChI: InChI=1S/C30H50O3/c1-26(2)21-9-7-19-17-27(3)14-11-23-29(5,16-13-25(33)30(23,6)18-31)22(27)10-8-20(19)28(21,4)15-12-24(26)32/h7,20-25,31-33H,8-18H2,1-6H3/t20-,21-,22-,23+,24+,25-,27-,28+,29+,30+/m0/s1
• InChIKey: VYUNCIDAMBNEFU-CLLDTJQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R,8R,11R,12S,15S,16R,19S,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.0^3,^1^2.0^6,^1^1.0^1^6,^2^1]tricos-3-ene-8,19-diol
• IUPAC Traditional name: (1S,6R,8R,11R,12S,15S,16R,19S,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.0^3,^1^2.0^6,^1^1.0^1^6,^2^1]tricos-3-ene-8,19-diol
• Synonyms: 3-Epilycoclavanol; 21-Episerratriol

Database IDs

• CAS Number: 24513-57-3

CALCULATED PROPERTIES

• Acid pKa: 14.485962
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.03608
• LogD (pH = 7.4): 5.03608
• Log P: 5.0360804
• Molar Refractivity: 135.3234 cm^3
• Polarizability: 53.963737 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder