9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,23,25-TETROL, 26,26,26,27,27,27-HEXAFLUORO-, (1.ALPHA.,3.BETA.,5Z,7E,23S)-

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C27H38F6O4
Molecular Weight	540.5786
Optical Activity	UNSPECIFIED
Defined Stereocenters	7 / 7
E/Z Centers	2
Charge	0

SHOW SMILES / InChI

Structure of 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,23,25-TETROL, 26,26,26,27,27,27-HEXAFLUORO-, (1.ALPHA.,3.BETA.,5Z,7E,23S)-

Structure Search

SMILES

[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C)[C@H](C)C[C@H](O)CC(O)(C(F)(F)F)C(F)(F)F

InChI

InChIKey=SVMOCCGIPIDIDM-JXGVRYCNSA-N

InChI=1S/C27H38F6O4/c1-15(11-20(35)14-25(37,26(28,29)30)27(31,32)33)21-8-9-22-17(5-4-10-24(21,22)3)6-7-18-12-19(34)13-23(36)16(18)2/h6-7,15,19-23,34-37H,2,4-5,8-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20+,21-,22+,23+,24-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C27H38F6O4
Molecular Weight	540.5786
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 16:16:45 UTC 2023` Edited by `admin` on `Sat Dec 16 16:16:45 UTC 2023`
Record UNII	8U88AU88IK
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,23,25-TETROL, 26,26,26,27,27,27-HEXAFLUORO-, (1.ALPHA.,3.BETA.,5Z,7E,23S)-

Systematic Name

English

SM 10193

Common Name

English

1,3-CYCLOHEXANEDIOL, 5-((2E)-2-((1R,3AS,7AR)-OCTAHYDRO-7A-METHYL-1-((1R,3S)-6,6,6-TRIFLUORO-3,5-DIHYDROXY-1-METHYL-5-(TRIFLUOROMETHYL)HEXYL)-3H-INDEN-3-YLIDENE)ETHYLIDENE)-4-METHYLENE-, (1R,3S,5Z)-

Systematic Name

English

(1R,3S,5Z)-5-((2E)-2-((1R,3AS,7AR)-OCTAHYDRO-7A-METHYL-1-((1R,3S)-6,6,6-TRIFLUORO-3,5-DIHYDROXY-1-METHYL-5-(TRIFLUOROMETHYL)HEXYL)-3H-INDEN-3-YLIDENE)ETHYLIDENE)-4-METHYLENE-1,3-CYCLOHEXANEDIOL

Systematic Name

English

ST 232

Common Name

English

Code System Code Type Description

CAS

114489-80-4

Created by admin on Sat Dec 16 16:16:45 UTC 2023 , Edited by admin on Sat Dec 16 16:16:45 UTC 2023

PRIMARY

FDA UNII

8U88AU88IK

Created by admin on Sat Dec 16 16:16:45 UTC 2023 , Edited by admin on Sat Dec 16 16:16:45 UTC 2023

PRIMARY

EPA CompTox

DTXSID40109848

Created by admin on Sat Dec 16 16:16:45 UTC 2023 , Edited by admin on Sat Dec 16 16:16:45 UTC 2023

PRIMARY

PUBCHEM

9547340

Created by admin on Sat Dec 16 16:16:45 UTC 2023 , Edited by admin on Sat Dec 16 16:16:45 UTC 2023

PRIMARY

Related Record Type Details


					G70A8514T8

FALECALCITRIOL

PARENT -> METABOLITE