(1'R,5'S,6'S,10'S,13'R)-5'-methyl-6'-(prop-1-yn-1-yl)-18'-oxaspiro[1,3-dioxolane-2,15'-pentacyclo[11.4.1.01,13.02,10.05,9]octadecan]-2'-en-6'-ol

• ChemBase ID: 203329
• Molecular Formular: C23H30O4
• Molecular Mass: 370.4819
• Monoisotopic Mass: 370.21440944
• SMILES: [C@@]123[C@](O1)(CC1(OCCO1)CC3)CC[C@@H]1C2=CC[C@]2(C1CC[C@]2(C#CC)O)C
• Canonical SMILES: CC#C[C@]1(O)CCC2[C@]1(C)CC=C1[C@H]2CC[C@@]23[C@]1(CCC1(C3)OCCO1)O2
• InChI: InChI=1S/C23H30O4/c1-3-7-20(24)9-6-17-16-4-10-21-15-22(25-13-14-26-22)11-12-23(21,27-21)18(16)5-8-19(17,20)2/h5,16-17,24H,4,6,8-15H2,1-2H3/t16-,17?,19-,20-,21+,23+/m0/s1
• InChIKey: NRUIWWWJNIPUBD-MRQQLNAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,5'S,6'S,10'S,13'R)-5'-methyl-6'-(prop-1-yn-1-yl)-18'-oxaspiro[1,3-dioxolane-2,15'-pentacyclo[11.4.1.0^1,^1^3.0^2,^1^0.0^5,^9]octadecan]-2'-en-6'-ol
• IUPAC Traditional name: (1'R,5'S,6'S,10'S,13'R)-5'-methyl-6'-(prop-1-yn-1-yl)-18'-oxaspiro[1,3-dioxolane-2,15'-pentacyclo[11.4.1.0^1,^1^3.0^2,^1^0.0^5,^9]octadecan]-2'-en-6'-ol

Database IDs

• PubChem SID: 164259239
• PubChem CID: 16400675

CALCULATED PROPERTIES

• Acid pKa: 17.926292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3193154
• LogD (pH = 7.4): 3.3193154
• Log P: 3.3193154
• Molar Refractivity: 102.0227 cm^3
• Polarizability: 40.083477 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds