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CAS 113082-99-8 (5E)-Calcipotriene molecular structure lightbox
CAS RN: 113082-99-8

(5E)-Calcipotriene

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250111 1mg In stock Shanghai Inquiry
Batchno.20250514 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS113082-99-8
  • Purity/Analytical Methods: >99.0%
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113082-99-8 / trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Calcipotriol Impurity C | Q27215852 | 5-[2-[1-(5-cyclopropyl-5-hydroxypent-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol

Standard CAS: 113082-99-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113082-99-8
Multi CAS
Yes
Molecular Formula
C27H40O3
Molecular Weight
412.600000
Exact Mass
412.297745
SMILES
C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C\4/C[C@H](C[C@@H](C4=C)O)O)C
InChI
InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10+/t17-,22-,23-,24+,25-,26+,27-/m1/s1
InChIKey
LWQQLNNNIPYSNX-GMGGYIQASA-N
Synonyms
Calcipotriol Impurity C Q27215852 5-[2-[1-(5-cyclopropyl-5-hydroxypent-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.7
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
121.76
TPSA
60.69

LogP / Solubility

WLOGP
5.09
MLOGP
4.51
XLogP3
4.3
Consensus LogP
4.63
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H311 (50%): Toxic in contact with skin [Danger Acute toxicity, dermal] H330 (50%): Fatal if inhaled [Danger Acute toxicity, inhalation] H372 (50%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P403+P233, P405, and P501

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