methyl (2S,17R,18S,21S,24S)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate

• ChemBase ID: 186187
• Molecular Formular: C37H49NO3
• Molecular Mass: 555.78986
• Monoisotopic Mass: 555.37124443
• SMILES: c12c(C[C@@]3(C4[C@]([C@]5(C(=CC4=O)C4C[C@@](C(=O)OC)(CC[C@@]4(CC5)C)C)C)(CCC3C2(C)C)C)C)c2c([nH]1)cccc2
• 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)Cc2c3ccccc3[nH]c2C1(C)C)C
• InChI: InChI=1S/C37H49NO3/c1-32(2)28-13-14-37(7)29(35(28,5)20-23-22-11-9-10-12-26(22)38-30(23)32)27(39)19-24-25-21-34(4,31(40)41-8)16-15-33(25,3)17-18-36(24,37)6/h9-12,19,25,28-29,38H,13-18,20-21H2,1-8H3/t25?,28?,29?,33-,34+,35+,36-,37-/m1/s1
• InChIKey: OBFXFIRRJYJXQD-XEMBDGEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,17R,18S,21S,24S)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.0^2,^1^4.0^4,^1^2.0^5,^1^0.0^1^8,^2^7.0^2^1,^2^6]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate
• IUPAC Traditional name: methyl (2S,17R,18S,21S,24S)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.0^2,^1^4.0^4,^1^2.0^5,^1^0.0^1^8,^2^7.0^2^1,^2^6]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate

Database IDs

• PubChem SID: 164242097
• PubChem CID: 16396504

CALCULATED PROPERTIES

• Acid pKa: 15.924639
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.184884
• LogD (pH = 7.4): 8.184884
• Log P: 8.184884
• Molar Refractivity: 164.4203 cm^3
• Polarizability: 65.85016 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds