(1R,3S,5E)-4-METHYLENE-5-((2E)-2-((1R,3AS,7AR)-OCTAHYDRO-1-((1R,4R)-4-HYDROXY-1,5-DIMETHYLHEXYL)-7A-METHYL-4H-INDEN-4-YLIDENE)ETHYLIDENE)-1,3-CYCLOHEXANEDIOL

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C27H44O3
Molecular Weight	416.6365
Optical Activity	UNSPECIFIED
Defined Stereocenters	7 / 7
E/Z Centers	2
Charge	0

SHOW SMILES / InChI

Structure of (1R,3S,5E)-4-METHYLENE-5-((2E)-2-((1R,3AS,7AR)-OCTAHYDRO-1-((1R,4R)-4-HYDROXY-1,5-DIMETHYLHEXYL)-7A-METHYL-4H-INDEN-4-YLIDENE)ETHYLIDENE)-1,3-CYCLOHEXANEDIOL

SMILES

CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC\C2=C/C=C3\C[C@@H](O)C[C@H](O)C3=C

InChI

InChIKey=BJYLYJCXYAMOFT-TZGGOSDNSA-N

InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10+/t18-,22-,23-,24+,25-,26+,27-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C27H44O3
Molecular Weight	416.6365
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	7 / 7
E/Z Centers	2
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical
Record UNII	J2N7KYS997
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

TACALCITOL MONOHYDRATE IMPURITY A [EP IMPURITY]

Preferred Name

English

(1R,3S,5E)-4-METHYLENE-5-((2E)-2-((1R,3AS,7AR)-OCTAHYDRO-1-((1R,4R)-4-HYDROXY-1,5-DIMETHYLHEXYL)-7A-METHYL-4H-INDEN-4-YLIDENE)ETHYLIDENE)-1,3-CYCLOHEXANEDIOL

Systematic Name

English

(5E,7E)-(24R)-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1.ALPHA.,3.BETA.,24-TRIOL

Systematic Name

English

1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-((2E)-2-((1R,3AS,7AR)-OCTAHYDRO-1-((1R,4R)-4-HYDROXY-1,5-DIMETHYLHEXYL)-7A-METHYL-4H-INDEN-4-YLIDENE)ETHYLIDENE)-, (1R,3S,5E)-

Systematic Name

English

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Code System

Code

Type

Description

CAS

1294517-97-7

PRIMARY

PUBCHEM

6504811

PRIMARY

FDA UNII

J2N7KYS997

PRIMARY

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Related Record

Type

Details


					B3Q63NVN9R

TACALCITOL MONOHYDRATE

PARENT -> IMPURITY

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

EP

Amount:

MOLE PERCENT [<0.3] PERCENT PEAK AREA (limits)

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