(2S,5S,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-1(10)-en-5-ol

• ChemBase ID: 118947
• Molecular Formular: C30H50O
• Molecular Mass: 426.7174
• Monoisotopic Mass: 426.38616622
• SMILES: [C@@]12(C3=C([C@@]4(C(C([C@H](CC4)O)(C)C)CC3)C)CC[C@@]1([C@H](CC2)[C@@H](CCC=C(C)C)C)C)C
• Canonical SMILES: CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CCC2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C
• InChI: InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25?,26+,28-,29-,30+/m1/s1
• InChIKey: CAHGCLMLTWQZNJ-XCEBNUDKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(10)-en-5-ol
• IUPAC Traditional name: (2S,5S,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(10)-en-5-ol
• Synonyms: (3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-((R)-6-methylhept-5-en-2-yl)-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

Database IDs

• PubChem SID: 162107363
• PubChem CID: 12305456

CALCULATED PROPERTIES

• Acid pKa: 19.553787
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.706672
• LogD (pH = 7.4): 7.7066727
• Log P: 7.7066727
• Molar Refractivity: 134.5447 cm^3
• Polarizability: 53.283455 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false