-
2-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-4-methylpentanoic acid
-
ChemBase ID:
210124
-
Molecular Formular:
C31H43NO9
-
Molecular Mass:
573.67442
-
Monoisotopic Mass:
573.29378196
-
SMILES and InChIs
SMILES:
[C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)CC(C)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
Canonical SMILES:
CC(CC(C(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C
InChI:
InChI=1S/C31H43NO9/c1-17(2)13-22(28(38)39)32-25(36)7-8-26(37)41-16-24(35)31(40)12-10-21-20-6-5-18-14-19(33)9-11-29(18,3)27(20)23(34)15-30(21,31)4/h14,17,20-22,27,40H,5-13,15-16H2,1-4H3,(H,32,36)(H,38,39)/t20-,21-,22?,27+,29-,30-,31-/m0/s1
InChIKey:
VALOYVHMTFOAOT-BWMSNAEHSA-N
-
Cite this record
CBID:210124 http://www.chembase.cn/molecule-210124.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-4-methylpentanoic acid
|
|
|
IUPAC Traditional name
|
2-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-4-methylpentanoic acid
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
3.8372095
|
H Acceptors
|
8
|
H Donor
|
3
|
LogD (pH = 5.5)
|
0.9779913
|
LogD (pH = 7.4)
|
-0.6006419
|
Log P
|
2.64426
|
Molar Refractivity
|
147.4906 cm3
|
Polarizability
|
58.11438 Å3
|
Polar Surface Area
|
164.14 Å2
|
Rotatable Bonds
|
11
|
Lipinski's Rule of Five
|
false
|
PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
|
Diastereomers
|
Show
data source
|
|
Classification
|
Derivatives & analogs of Natural Compounds
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent