(1S,2S,3S,4S,5R,6S,8S,9S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl 2-aminobenzoate

• ChemBase ID: 184475
• Molecular Formular: C30H42N2O7
• Molecular Mass: 542.66368
• Monoisotopic Mass: 542.29920169
• SMILES: [C@]12([C@]3([C@@H]4C5[C@]6([C@@H]1C[C@@H]([C@@H]2OC)[C@H](C3)OC)[C@@H]([C@](OC(=O)c1c(N)cccc1)(CN5CC)CC[C@@H]6OC)C4)O)O
• Canonical SMILES: CCN1C[C@@]2(CC[C@@H]([C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@]1(O)[C@H]2OC)OC)OC)OC(=O)c1ccccc1N
• InChI: InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3/t17-,18+,20+,21?,22+,23+,24?,25+,27-,28+,29+,30+/m1/s1
• InChIKey: VSUODASNSRJNCP-JZIZRBRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,3S,4S,5R,6S,8S,9S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-13-yl 2-aminobenzoate
• IUPAC Traditional name: (1S,2S,3S,4S,5R,6S,8S,9S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-13-yl 2-aminobenzoate

Database IDs

• PubChem SID: 164240385
• PubChem CID: 13918939

CALCULATED PROPERTIES

• Acid pKa: 12.5142355
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.006392
• LogD (pH = 7.4): -0.43022764
• Log P: 1.2125189
• Molar Refractivity: 143.926 cm^3
• Polarizability: 56.924965 Å^3
• Polar Surface Area: 123.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds