CAS RN: 112849-27-1
Bis-TBDMS-trans-calcipotriol
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: starshine_CAS112849-27-1
- Purity/Analytical Methods: >99.0%
112849-27-1 / (E,1S,4R)-4-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol
Bis-TBDMS-trans-calcipotriol | (1S,4R,E)-4-((1R,3aS,7aR,E)-4-((E)-2-((3S,5R)-3,5-bis(tert-butyldimethylsilyloxy)-2-methylenecyclohexylidene)ethylidene)-7a-methyloctahydro-1H-inden-1-yl)-1-cyclopropylpent-2-en-1-ol | (E,1S,4R)-4-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol
Basic Information
CAS
112849-27-1
Multi CAS
Yes
Molecular Formula
C39H68O3Si2
Molecular Weight
641.100000
Exact Mass
640.470699
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[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C
InChI
InChI=1S/C39H68O3Si2/c1-27(16-23-35(40)30-18-19-30)33-21-22-34-29(15-14-24-39(33,34)9)17-20-31-25-32(41-43(10,11)37(3,4)5)26-36(28(31)2)42-44(12,13)38(6,7)8/h16-17,20,23,27,30,32-36,40H,2,14-15,18-19,21-22,24-26H2,1,3-13H3/b23-16+,29-17+,31-20+/t27-,32-,33-,34+,35-,36+,39-/m1/s1
InChIKey
DIMYHZDULFSWLS-YFSXTQNDSA-N
Synonyms
Bis-TBDMS-trans-calcipotriol
(1S,4R,E)-4-((1R,3aS,7aR,E)-4-((E)-2-((3S,5R)-3,5-bis(tert-butyldimethylsilyloxy)-2-methylenecyclohexylidene)ethylidene)-7a-methyloctahydro-1H-inden-1-yl)-1-cyclopropylpent-2-en-1-ol
(E,1S,4R)-4-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol
C39H68O3Si2
(1S,4R,E)-4-((1R,3aS,7aR,E)-4-((Z)-2-((3S,5R)-3,5-bis((tert-butyldimethylsilyl)oxy)-2-methylenecyclohexylidene)ethylidene)-7a-methyloctahydro-1H-inden-1-yl)-1-cyclopropylpent-2-en-1-ol
Computed Properties
Structural Parameters
Heavy atom count
44
Fraction Csp3
0.79
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
193.89
TPSA
38.69
LogP / Solubility
WLOGP
11.15
MLOGP
9.86
XLogP3
11.15
Consensus LogP
10.72
Log S (ESOL)
-10.25
Class (ESOL)
Insoluble
Log S (Ali)
-12.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.16
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
1.29
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
