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-{[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

• ChemBase ID: 209565
• Molecular Formular: C35H45NO11
• Molecular Mass: 655.7319
• Monoisotopic Mass: 655.29926127
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)OC)Cc3cc(c(cc3)O)O)(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: COC(=O)C(Cc1ccc(c(c1)O)O)NC(=O)CCC(=O)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
• InChI: InChI=1S/C35H45NO11/c1-33-12-10-21(37)16-20(33)5-6-22-23-11-13-35(45,34(23,2)17-27(40)31(22)33)28(41)18-47-30(43)9-8-29(42)36-24(32(44)46-3)14-19-4-7-25(38)26(39)15-19/h4,7,15-16,22-24,27,31,38-40,45H,5-6,8-14,17-18H2,1-3H3,(H,36,42)/t22-,23-,24?,27-,31+,33-,34-,35-/m0/s1
• InChIKey: VQJREPKBHCUTJQ-KSZWBPPZSA-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-{[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]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-{[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164265475
• PubChem CID: 16402842

CALCULATED PROPERTIES

• Acid pKa: 9.283364
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 2.1996543
• LogD (pH = 7.4): 2.1941202
• Log P: 2.1997254
• Molar Refractivity: 168.0921 cm^3
• Polarizability: 66.052414 Å^3
• Polar Surface Area: 196.76 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds