(21S)-10,14,15-trimethoxy-20-methyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),3,7,9,11(36),13(35),14,16,23,25,27(34),29,32-tridecaen-26-ol

• ChemBase ID: 184335
• Molecular Formular: C36H36N2O6
• Molecular Mass: 592.68084
• Monoisotopic Mass: 592.25733688
• SMILES: c12c3[C@@H](N(CCc3cc(c2OC)OC)C)Cc2cc(Oc3ccc(CC4=NCCc5c4cc(c(O1)c5)OC)cc3)c(cc2)O
• Canonical SMILES: COc1cc2C3=NCCc2cc1Oc1c2c(CCN([C@H]2Cc2ccc(c(c2)Oc2ccc(C3)cc2)O)C)cc(c1OC)OC
• InChI: InChI=1S/C36H36N2O6/c1-38-14-12-24-19-33(41-3)35(42-4)36-34(24)28(38)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-27-26-20-31(40-2)32(44-36)18-23(26)11-13-37-27/h5-10,17-20,28,39H,11-16H2,1-4H3/t28-/m0/s1
• InChIKey: XYCPAFFKEUHURW-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (21S)-10,14,15-trimethoxy-20-methyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.1^7,^1^1.1^1^3,^1^7.1^2^3,^2^7.0^3,^8.0^2^1,^3^5]hexatriaconta-1(31),3,7,9,11(36),13(35),14,16,23,25,27(34),29,32-tridecaen-26-ol
• IUPAC Traditional name: (21S)-10,14,15-trimethoxy-20-methyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.1^7,^1^1.1^1^3,^1^7.1^2^3,^2^7.0^3,^8.0^2^1,^3^5]hexatriaconta-1(31),3,7,9,11(36),13(35),14,16,23,25,27(34),29,32-tridecaen-26-ol

Database IDs

• PubChem SID: 164240245
• PubChem CID: 14379240

CALCULATED PROPERTIES

• Acid pKa: 8.808371
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2038968
• LogD (pH = 7.4): 5.185648
• Log P: 5.52924
• Molar Refractivity: 170.1303 cm^3
• Polarizability: 65.12427 Å^3
• Polar Surface Area: 81.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds