156685-94-8|Org 20599|C25H40ClNO3|2-chloro-1-[(2S,4S,5S,7S,15S)-5-hydroxy-2,15-d...

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2-chloro-1-[(2S,4S,5S,7S,15S)-5-hydroxy-2,15-dimethyl-4-(morpholin-4-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]ethan-1-one: ChemBase ID: 128733; Molecular Formular: C25H40ClNO3; Molecular Mass: 438.043; Monoisotopic Mass: 437.26967183
SMILES and InChIs

SMILES:
C[C@@]12C(C(=O)CCl)CCC1C1CC[C@H]3C[C@H](O)[C@@H](N4CCOCC4)C[C@]3(C)C1CC2
Canonical SMILES:
ClCC(=O)C1CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)O)N1CCOCC1
InChI:
InChI=1S/C25H40ClNO3/c1-24-8-7-19-17(18(24)5-6-20(24)23(29)15-26)4-3-16-13-22(28)21(14-25(16,19)2)27-9-11-30-12-10-27/h16-22,28H,3-15H2,1-2H3/t16-,17?,18?,19?,20?,21-,22-,24-,25-/m0/s1
InChIKey:
NZFNABGZEQPYBX-NZVKSUHHSA-N
Cite this record CBID:128733 http://www.chembase.cn/molecule-128733.html

NAMES AND DATABASE IDS

Names Database IDs

IUPAC name

2-chloro-1-[(2S,4S,5S,7S,15S)-5-hydroxy-2,15-dimethyl-4-(morpholin-4-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]ethan-1-one

IUPAC Traditional name

C25H40ClNO3

Synonyms

2-chloro-1-[(2S,3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

Org 20599

CAS Number

156685-94-8

PubChem SID

162223039

PubChem CID

656747

Wikipedia Title

Org_20599

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

Data Source	Data ID
Wikipedia	Org_20599
PubChem	656747

Data Source

Data ID

Price

Data Source	Data ID
Wikipedia	Org_20599
PubChem	656747

CALCULATED PROPERTIES

JChem

Acid pKa	14.582281	H Acceptors	4
H Donor	1	LogD (pH = 5.5)	2.1770992
LogD (pH = 7.4)	3.7018337	Log P	3.9396243
Molar Refractivity	119.8227 cm³	Polarizability	47.86598 Å³
Polar Surface Area	49.77 Å²	Rotatable Bonds	3
Lipinski's Rule of Five	true