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159623-48-0 molecular structure
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(2Z,6S)-6-[(3S,3aS,5aR,6S,7S,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid

ChemBase ID: 305421
Molecular Formular: C30H46O4
Molecular Mass: 470.68384
Monoisotopic Mass: 470.33960995
SMILES and InChIs

SMILES:
C(C[C@]1([C@@H](CC=C2[C@@H]1CC[C@@]1([C@]2(C)CC[C@H]1[C@@H](C)CC/C=C(/C)\C(=O)O)C)C(=C)C)C)C(=O)O
Canonical SMILES:
OC(=O)CC[C@@]1(C)[C@@H](CC=C2[C@@H]1CC[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/h10,12,20,22-24H,1,8-9,11,13-18H2,2-7H3,(H,31,32)(H,33,34)/b21-10-/t20-,22-,23-,24-,28-,29-,30+/m0/s1
InChIKey:
VGVAABHRCNAZRM-UKFNWJJFSA-N

Cite this record

CBID:305421 http://www.chembase.cn/molecule-305421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z,6S)-6-[(3S,3aS,5aR,6S,7S,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
IUPAC Traditional name
(2Z,6S)-6-[(3S,3aS,5aR,6S,7S,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,4H,5H,5aH,7H,8H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
Synonyms
3,4-Secotirucalla-4(28),7,24- triene-3,26-dioic acid
CAS Number
159623-48-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01907
Data Source Data ID Price
BioBioPha
BBP01907 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.569014  H Acceptors
H Donor LogD (pH = 5.5) 5.677235 
LogD (pH = 7.4) 2.142346  Log P 7.113194 
Molar Refractivity 138.384 cm3 Polarizability 54.093468 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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PATENTS

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