2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-({2-[4-phenyl-2-(propan-2-yl)oxan-4-yl]ethyl}carbamoyl)propanoate

• ChemBase ID: 209182
• Molecular Formular: C41H57NO8
• Molecular Mass: 691.89318
• Monoisotopic Mass: 691.40841779
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCC3(CC(OCC3)C(C)C)c3ccccc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCC(=O)NCCC1(CCOC(C1)C(C)C)c1ccccc1
• InChI: InChI=1S/C41H57NO8/c1-26(2)33-24-40(19-21-49-33,27-8-6-5-7-9-27)18-20-42-35(46)12-13-36(47)50-25-34(45)41(48)17-15-31-30-11-10-28-22-29(43)14-16-38(28,3)37(30)32(44)23-39(31,41)4/h5-9,22,26,30-33,37,44,48H,10-21,23-25H2,1-4H3,(H,42,46)/t30-,31-,32-,33?,37+,38-,39-,40?,41-/m0/s1
• InChIKey: IZGIQQFCMXUBRR-BTYVFIFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-({2-[4-phenyl-2-(propan-2-yl)oxan-4-yl]ethyl}carbamoyl)propanoate
• IUPAC Traditional name: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(2-isopropyl-4-phenyloxan-4-yl)ethyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164265092
• PubChem CID: 16402645

CALCULATED PROPERTIES

• Acid pKa: 12.609725
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 4.484211
• LogD (pH = 7.4): 4.4842086
• Log P: 4.484211
• Molar Refractivity: 190.1197 cm^3
• Polarizability: 74.96646 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds