 Home > Encyclopedia > (1S,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-Cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol

(1S,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-Cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol

(1S,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-Cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol structure

CAS No:
113082-99-8
Formula:
C27H40O3
Chemical Name:
(1S,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-Cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol
Synonyms:
1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1S,3S,5E)-;9,10-Secochola-5,7,10(19),22-tetraene-1,3,24-triol,24-cyclopropyl-,(1α,3β,5E,7E,22E,24S)-;(1S,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-Cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol;PRI 2205;5,6-trans-Calcipotriol
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

White to Off-White Solid

(1S,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-Cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol Basic Attributes

Molecular Weight：

412.6047

Exact Mass：

412.60

EC Number：

601-218-4

UNII：

QRA3492A7Q

DSSTox ID：

DTXSID0046648

HScode：

2906195000

Characteristics

PSA：

60.69000

XLogP3：

5.43

Density：

1.12

Boiling Point：

582.0±50.0 °C(Predicted)

Flash Point：

250.6±24.7 °C

Refractive Index：

1.580

Safety Information

Transport codes：

UN 2811 6.1 / PGIII

GHS Classification：

|Danger|H300 (75%): Fatal if swallowed [Danger Acute toxicity, oral]|P201, P260, P261, P262, P263, P264, P270, P271, P280, P284, P301+P310, P302+P350, P302+P352, P304+P340, P305+P351+P338, P308+P313, P310, P312, P314, P320, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 4 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]|P260, P264, P270, P271, P280, P284, P301+P310, P302+P352, P304+P340, P310, P312, P314, P320, P321, P322, P330, P361, P363, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Drug Information

MeSH：

Drugs used to treat or prevent skin disorders or for the routine care of skin. (See all compounds classified as Dermatologic Agents.)

MeSH Entry Terms：

1,24(OH)2-22-ene-24-cyclopropyl D3

(1S,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-Cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol Use and Manufacturing

The trans-isomeric impurity of Calcipotriene (C144200) and a vitamin D3 analogue with antitumor effects.

Computed Properties

Molecular Weight:412.6
XLogP3:4.3
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:5
Exact Mass:412.29774513
Monoisotopic Mass:412.29774513
Topological Polar Surface Area:60.7
Heavy Atom Count:30
Complexity:743
Defined Atom Stereocenter Count:7
Defined Bond Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 113082-99-8

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trans-Calcipotriol113082-99-8 airuike

CAS No.: 113082-99-8

Grade: Pharmaceutical Grade

Content: 99%

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Guide of (1S,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-Cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
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Latest News
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(1S,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-Cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol

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