(7'R,10'S,14'S,15'S)-17'-[4-(dimethylamino)phenyl]-15'-methyl-14'-(prop-1-yn-1-yl)spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-1'-ene-7',14'-diol

• ChemBase ID: 202514
• Molecular Formular: C31H41NO4
• Molecular Mass: 491.66154
• Monoisotopic Mass: 491.3035588
• SMILES: C12=C3[C@](CC4(OCCO4)CC3)(CC[C@H]1C1[C@](CC2c2ccc(N(C)C)cc2)([C@](C#CC)(CC1)O)C)O
• Canonical SMILES: CC#C[C@]1(O)CCC2[C@]1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC4(C[C@@]3(CC[C@@H]21)O)OCCO4
• InChI: InChI=1S/C31H41NO4/c1-5-13-30(34)15-11-25-23-10-14-29(33)20-31(35-17-18-36-31)16-12-26(29)27(23)24(19-28(25,30)2)21-6-8-22(9-7-21)32(3)4/h6-9,23-25,33-34H,10-12,14-20H2,1-4H3/t23-,24?,25?,28-,29+,30-/m0/s1
• InChIKey: RIJGHAHZKTWZNK-VBQPEJHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7'R,10'S,14'S,15'S)-17'-[4-(dimethylamino)phenyl]-15'-methyl-14'-(prop-1-yn-1-yl)spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-1'-ene-7',14'-diol
• IUPAC Traditional name: (7'R,10'S,14'S,15'S)-17'-[4-(dimethylamino)phenyl]-15'-methyl-14'-(prop-1-yn-1-yl)spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-1'-ene-7',14'-diol

Database IDs

• PubChem SID: 164258424
• PubChem CID: 16400200

CALCULATED PROPERTIES

• Acid pKa: 12.83628
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.551036
• LogD (pH = 7.4): 4.644874
• Log P: 4.6462135
• Molar Refractivity: 142.9643 cm^3
• Polarizability: 55.146008 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds