acetic acid ethyl (1S)-1-(acetyloxy)-3-amino-6-methoxy-14-methyl-11,15-diazahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2,4,6,8,10,12(23),13,15,17(22),18,20-undecaene-13-carboxylate

• ChemBase ID: 186719
• Molecular Formular: C30H27N3O7
• Molecular Mass: 541.55128
• Monoisotopic Mass: 541.18490022
• SMILES: C12=C(c3c(C2=Nc2c4[C@]1(c1c(c4nc(c2C(=O)OCC)C)cccc1)OC(=O)C)ccc(c3)OC)N.C(=O)(O)C
• Canonical SMILES: CC(=O)O.CCOC(=O)c1c(C)nc2c3c1N=C1c4ccc(cc4C(=C1[C@]3(OC(=O)C)c1c2cccc1)N)OC
• InChI: InChI=1S/C28H23N3O5.C2H4O2/c1-5-35-27(33)20-13(2)30-25-17-8-6-7-9-19(17)28(36-14(3)32)21-23(29)18-12-15(34-4)10-11-16(18)24(21)31-26(20)22(25)28;1-2(3)4/h6-12H,5,29H2,1-4H3;1H3,(H,3,4)/t28-;/m1./s1
• InChIKey: VRRKHLAJQXLYID-LNLSOMNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid ethyl (1S)-1-(acetyloxy)-3-amino-6-methoxy-14-methyl-11,15-diazahexacyclo[10.10.1.0^2,^1^0.0^4,^9.0^1^6,^2^3.0^1^7,^2^2]tricosa-2,4,6,8,10,12(23),13,15,17(22),18,20-undecaene-13-carboxylate
• IUPAC Traditional name: acetic acid ethyl (1S)-1-(acetyloxy)-3-amino-6-methoxy-14-methyl-11,15-diazahexacyclo[10.10.1.0^2,^1^0.0^4,^9.0^1^6,^2^3.0^1^7,^2^2]tricosa-2,4,6,8,10,12(23),13,15,17(22),18,20-undecaene-13-carboxylate

Database IDs

• PubChem SID: 164242629
• PubChem CID: 56763489

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7315757
• LogD (pH = 7.4): 2.7405577
• Log P: 2.7406728
• Molar Refractivity: 135.7036 cm^3
• Polarizability: 51.79459 Å^3
• Polar Surface Area: 113.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: C2H5OH, CH3COOH
• Classification: Rare Derivatives of Natural Compounds