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CAS 112849-14-6 (24S)-MC 976 molecular structure lightbox
CAS RN: 112849-14-6

(24S)-MC 976

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Batchno.20251030 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS112849-14-6
  • Purity/Analytical Methods: >99.0%
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112849-14-6 / trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-5-cyclopropyl-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

(24R)-MC 976 | Calcipotriol EP Impurity E | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-cyclopropyl-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Standard CAS: 112849-14-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112849-14-6
Multi CAS
Yes
Molecular Formula
C27H42O3
Molecular Weight
414.600000
Exact Mass
414.313395
SMILES
C[C@H](CC[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/C27H42O3/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/h7,10,17,20,22-26,28-30H,2,4-6,8-9,11-16H2,1,3H3/b19-7+,21-10-/t17-,22-,23-,24+,25+,26+,27-/m1/s1
InChIKey
NQHWMFGCRBTMOO-DWCMLEBJSA-N
Synonyms
(24R)-MC 976 Calcipotriol EP Impurity E (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-cyclopropyl-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol orb1707007 DTXSID90856154

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.78
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
121.85
TPSA
60.69

LogP / Solubility

WLOGP
5.31
MLOGP
4.7
XLogP3
4.7
Consensus LogP
4.9
Log S (ESOL)
-5.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.49
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)
-1.48

Drug-likeness / Medicinal Chemistry

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

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