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232266-08-9 molecular structure
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(2E,6R)-4-hydroxy-2-methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecan-15-yl]hept-2-enoic acid

ChemBase ID: 305858
Molecular Formular: C30H46O4
Molecular Mass: 470.68384
Monoisotopic Mass: 470.33960995
SMILES and InChIs

SMILES:
C1C(=O)C([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H](CC2)[C@@H](CC(/C=C(/C(=O)O)\C)O)C)C)C)C3)(C)C
Canonical SMILES:
OC(/C=C(/C(=O)O)\C)C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C
InChI:
InChI=1S/C30H46O4/c1-18(15-20(31)16-19(2)25(33)34)21-9-11-28(6)23-8-7-22-26(3,4)24(32)10-12-29(22)17-30(23,29)14-13-27(21,28)5/h16,18,20-23,31H,7-15,17H2,1-6H3,(H,33,34)/b19-16+/t18-,20?,21-,22+,23+,27-,28+,29-,30+/m1/s1
InChIKey:
WQMAGDSBYCIARL-VXEOXPBSSA-N

Cite this record

CBID:305858 http://www.chembase.cn/molecule-305858.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E,6R)-4-hydroxy-2-methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecan-15-yl]hept-2-enoic acid
IUPAC Traditional name
(2E,6R)-4-hydroxy-2-methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecan-15-yl]hept-2-enoic acid
Synonyms
23-Hydroxymangiferonic acid
CAS Number
232266-08-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02489
Data Source Data ID Price
BioBioPha
BBP02489 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.626817  H Acceptors
H Donor LogD (pH = 5.5) 5.145267 
LogD (pH = 7.4) 3.3682961  Log P 6.0720716 
Molar Refractivity 134.4436 cm3 Polarizability 53.29785 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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