(1S,17S,19R)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaen-15-one

• ChemBase ID: 126746
• Molecular Formular: C26H29NO5
• Molecular Mass: 435.51216
• Monoisotopic Mass: 435.20457303
• SMILES: O=C1O[C@H]2C[C@@H]3N(CCCC3)[C@H](c3cc(OC)c(OC)cc3c3c(O)ccc(c3)C=C1)C2
• Canonical SMILES: COc1cc2c(cc1OC)[C@@H]1C[C@@H](OC(=O)C=Cc3cc2c(O)cc3)C[C@@H]2N1CCCC2
• InChI: InChI=1S/C26H29NO5/c1-30-24-14-19-20(15-25(24)31-2)22-13-18(12-17-5-3-4-10-27(17)22)32-26(29)9-7-16-6-8-23(28)21(19)11-16/h6-9,11,14-15,17-18,22,28H,3-5,10,12-13H2,1-2H3/t17-,18+,22+/m1/s1
• InChIKey: WCZWUYYJZVBKDZ-FGSXEWAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,17S,19R)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.1^8,^1^2.0^2,^7.0^1^9,^2^4]hexacosa-2,4,6,8,10,12(26),13-heptaen-15-one
• IUPAC Traditional name: (1S,17S,19R)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.1^8,^1^2.0^2,^7.0^1^9,^2^4]hexacosa-2,4,6,8,10,12(26),13-heptaen-15-one
• Synonyms: Cryogenine

Database IDs

• CAS Number: 10308-13-1
• PubChem SID: 162221074
• PubChem CID: 5315204
• CHEMBL: 1173218
• Chemspider ID: 4474587
• Wikipedia Title: Cryogenine

CALCULATED PROPERTIES

• Acid pKa: 9.07455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2309449
• LogD (pH = 7.4): 3.885957
• Log P: 4.116671
• Molar Refractivity: 123.3606 cm^3
• Polarizability: 48.945614 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true