methyl (1R,2S,5S,8S,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-8-carboxylate

• ChemBase ID: 185984
• Molecular Formular: C32H46N2O3
• Molecular Mass: 506.71924
• Monoisotopic Mass: 506.35084334
• SMILES: C12=CC(=O)C3[C@]([C@@]1(CC[C@@]1(C2C[C@@](C(=O)OC)(CC1)C)C)C)(CCC1[C@@]3(Cc2c(C1(C)C)[nH]nc2)C)C
• Canonical SMILES: COC(=O)[C@@]1(C)CC[C@]2(C(C1)C1=CC(=O)C3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)Cc2cn[nH]c2C1(C)C)C
• InChI: InChI=1S/C32H46N2O3/c1-27(2)23-9-10-32(7)24(30(23,5)16-19-18-33-34-25(19)27)22(35)15-20-21-17-29(4,26(36)37-8)12-11-28(21,3)13-14-31(20,32)6/h15,18,21,23-24H,9-14,16-17H2,1-8H3,(H,33,34)/t21?,23?,24?,28-,29+,30+,31-,32-/m1/s1
• InChIKey: SIJVNGBTVXITIK-MKLZTHBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,2S,5S,8S,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.0^2,^1^1.0^5,^1^0.0^1^5,^2^3.0^1^7,^2^1]pentacosa-11,17(21),18-triene-8-carboxylate
• IUPAC Traditional name: methyl (1R,2S,5S,8S,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.0^2,^1^1.0^5,^1^0.0^1^5,^2^3.0^1^7,^2^1]pentacosa-11,17(21),18-triene-8-carboxylate

Database IDs

• PubChem SID: 164241894
• PubChem CID: 16396433

CALCULATED PROPERTIES

• Acid pKa: 14.158367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.3900385
• LogD (pH = 7.4): 6.3903027
• Log P: 6.3903065
• Molar Refractivity: 147.0212 cm^3
• Polarizability: 57.412876 Å^3
• Polar Surface Area: 72.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds