111555-58-9|Naltriben|naltriben|(1S,2S,13R,21S)-22-(cyclopropylmethyl)-11,14-dio...

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(1S,2S,13R,21S)-22-(cyclopropylmethyl)-11,14-dioxa-22-azaheptacyclo[13.9.1.0¹,¹³.0²,²¹.0⁴,¹².0⁵,¹⁰.0¹⁹,²⁵]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol: ChemBase ID: 128542; Molecular Formular: C26H25NO4; Molecular Mass: 415.481; Monoisotopic Mass: 415.17835829
SMILES and InChIs

SMILES:
Oc1c2O[C@H]3c4oc5ccccc5c4C[C@@]4(O)[C@H]5N(CC[C@]34c2c(cc1)C5)CC1CC1
Canonical SMILES:
Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@@H](C2)[C@]4(O)Cc2c1oc1c2cccc1)CC1CC1
InChI:
InChI=1S/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2/t20-,24-,25-,26+/m0/s1
InChIKey:
ZHVWWEYETMPAMX-PCWWUVHHSA-N
Cite this record CBID:128542 http://www.chembase.cn/molecule-128542.html

NAMES AND DATABASE IDS

Names Database IDs

IUPAC name

(1S,2S,13R,21S)-22-(cyclopropylmethyl)-11,14-dioxa-22-azaheptacyclo[13.9.1.0¹,¹³.0²,²¹.0⁴,¹².0⁵,¹⁰.0¹⁹,²⁵]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol

IUPAC Traditional name

naltriben

Synonyms

Naltriben

CAS Number

111555-58-9

PubChem SID

162222849

PubChem CID

5486827

123965

CHEMBL

100940

Chemspider ID

4589081

IUPHAR ligand ID

1640

Wikipedia Title

Naltriben

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

Data Source	Data ID
Wikipedia	Naltriben
PubChem	123965

Data Source

Data ID

Price

Data Source	Data ID
Wikipedia	Naltriben
PubChem	123965

CALCULATED PROPERTIES

JChem

Acid pKa	10.112982	H Acceptors	4
H Donor	2	LogD (pH = 5.5)	0.5937983
LogD (pH = 7.4)	2.3634079	Log P	3.2100027
Molar Refractivity	115.5362 cm³	Polarizability	45.93531 Å³
Polar Surface Area	66.07 Å²	Rotatable Bonds	2
Lipinski's Rule of Five	true