-
(2Z,6R)-6-[(3R,3aR,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,6H,7H,8H,9H,9aH,9bH-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
-
ChemBase ID:
304155
-
Molecular Formular:
C30H46O4
-
Molecular Mass:
470.68384
-
Monoisotopic Mass:
470.33960995
-
SMILES and InChIs
SMILES:
C(C[C@]1([C@H](C(=C)C)CC[C@@H]2C1=CC[C@]1([C@@]2(C)CC[C@@H]1[C@H](C)CC/C=C(/C)\C(=O)O)C)C)C(=O)O
Canonical SMILES:
OC(=O)CC[C@@]1(C)[C@@H](CC[C@@H]2C1=CC[C@]1([C@@]2(C)CC[C@@H]1[C@@H](CC/C=C(\C(=O)O)/C)C)C)C(=C)C
InChI:
InChI=1S/C30H46O4/c1-19(2)22-11-12-25-24(28(22,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,14,20,22-23,25H,1,8-9,11-13,15-18H2,2-7H3,(H,31,32)(H,33,34)/b21-10-/t20-,22+,23-,25-,28+,29-,30+/m1/s1
InChIKey:
JGNPDWQZTUZFHK-UFBUDVPFSA-N
-
Cite this record
CBID:304155 http://www.chembase.cn/molecule-304155.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(2Z,6R)-6-[(3R,3aR,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,6H,7H,8H,9H,9aH,9bH-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
|
|
|
IUPAC Traditional name
|
(2Z,6R)-6-[(3R,3aR,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,4H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
|
|
|
Synonyms
|
3,4-Secolanosta-4(28),9(11),24Z
-triene-3,26-dioic acid
|
Kadsuric acid
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
4.5689507
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
5.6771193
|
LogD (pH = 7.4)
|
2.1422105
|
Log P
|
7.113194
|
Molar Refractivity
|
138.384 cm3
|
Polarizability
|
54.093468 Å3
|
Polar Surface Area
|
74.6 Å2
|
Rotatable Bonds
|
9
|
Lipinski's Rule of Five
|
false
|
PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
|
Powder
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent