-
2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate
-
ChemBase ID:
210235
-
Molecular Formular:
C37H46N2O8
-
Molecular Mass:
646.76974
-
Monoisotopic Mass:
646.32541644
-
SMILES and InChIs
SMILES:
[C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)OC)Cc3c[nH]c4c3cccc4)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
Canonical SMILES:
COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI:
InChI=1S/C37H46N2O8/c1-35-15-12-24(40)19-23(35)8-9-26-27(35)13-16-36(2)28(26)14-17-37(36,45)31(41)21-47-33(43)11-10-32(42)39-30(34(44)46-3)18-22-20-38-29-7-5-4-6-25(22)29/h4-7,19-20,26-28,30,38,45H,8-18,21H2,1-3H3,(H,39,42)/t26-,27+,28+,30?,35+,36+,37+/m1/s1
InChIKey:
IBVOOZDRGGOZSS-LUHWQFEASA-N
-
Cite this record
CBID:210235 http://www.chembase.cn/molecule-210235.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate
|
|
|
IUPAC Traditional name
|
2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
11.968469
|
H Acceptors
|
6
|
H Donor
|
3
|
LogD (pH = 5.5)
|
4.2143826
|
LogD (pH = 7.4)
|
4.214372
|
Log P
|
4.2143826
|
Molar Refractivity
|
173.6243 cm3
|
Polarizability
|
69.297905 Å3
|
Polar Surface Area
|
151.86 Å2
|
Rotatable Bonds
|
12
|
Lipinski's Rule of Five
|
false
|
PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
|
Diastereomers
|
Show
data source
|
|
Classification
|
Rare Derivatives of Natural Compounds
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent