(1R,3S,4R,9S,12S,13S,14S,17S,19S,21R)-3,6,13,14,19-pentamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.117,21.01,14.03,12.04,9.017,23]heptacos-6-ene-8,11,25-trione

• ChemBase ID: 128669
• Molecular Formular: C29H39NO5
• Molecular Mass: 481.62366
• Monoisotopic Mass: 481.28282335
• SMILES: O=C1C[C@@H]2C(=O)C=C(C)C[C@H]2[C@]2(C)C[C@@]34OC(=O)C[C@@](C)([C@@H]12)[C@]3(C)CC[C@]12C[C@@H](C)C[C@@H](CN41)O2
• Canonical SMILES: CC1=CC(=O)[C@@H]2[C@@H](C1)[C@]1(C)C[C@]34OC(=O)C[C@@]([C@H]1C(=O)C2)([C@]4(C)CC[C@]12N3C[C@@H](O1)C[C@@H](C2)C)C
• InChI: InChI=1S/C29H39NO5/c1-16-9-20-19(21(31)10-16)11-22(32)24-25(20,3)15-29-27(5,26(24,4)13-23(33)35-29)6-7-28-12-17(2)8-18(34-28)14-30(28)29/h10,17-20,24H,6-9,11-15H2,1-5H3/t17-,18+,19-,20+,24-,25-,26-,27-,28-,29+/m0/s1
• InChIKey: RNNGFZNWONBXEI-JHPOJCJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,9S,12S,13S,14S,17S,19S,21R)-3,6,13,14,19-pentamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1^1^7,^2^1.0^1,^1^4.0^3,^1^2.0^4,^9.0^1^7,^2^3]heptacos-6-ene-8,11,25-trione
• IUPAC Traditional name: norzoanthamine
• Synonyms: Norzoanthamine; Norzoanthamine

Database IDs

• CAS Number: 164991-65-5
• PubChem SID: 162222976
• PubChem CID: 10767108
• Chemspider ID: 10220837
• Wikipedia Title: Norzoanthamine

CALCULATED PROPERTIES

• Acid pKa: 17.709541
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4358225
• LogD (pH = 7.4): 4.43599
• Log P: 4.4359922
• Molar Refractivity: 130.7973 cm^3
• Polarizability: 51.9414 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true