CAS RN: 1023889-38-4
(1R,3R)-5-((E)-2-((1R,3aS,7aR)-1-((2R,5S,E)-6-(MethoxyMethoxy)-5,6-diMethylhept-3-en-2-yl)-7a-Methyldihydro-1H-inden-4(2H,5H,6H,7H,7aH)-ylidene)ethylidene)cyclohexane-1,3-diol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251018 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1023889-38-4
- Purity/Analytical Methods: >99.0%
1023889-38-4 / trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
(1R,3R)-5-((E)-2-((1R,3aS,7aR)-1-((2R,5S,E)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl)-7a-methyldihydro-1H-inden-4(2H,5H,6H,7H,7aH)-ylidene)ethylidene)cyclohexane-1,3-diol | C29H48O4 | (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
Basic Information
CAS
1023889-38-4
Multi CAS
Yes
Molecular Formula
C29H48O4
Molecular Weight
460.700000
Exact Mass
460.355260
SMILES
C[C@H](/C=C/[C@H](C)C(C)(C)OCOC)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C
InChI
InChI=1S/C29H48O4/c1-20(9-10-21(2)28(3,4)33-19-32-6)26-13-14-27-23(8-7-15-29(26,27)5)12-11-22-16-24(30)18-25(31)17-22/h9-12,20-21,24-27,30-31H,7-8,13-19H2,1-6H3/b10-9+,23-12+/t20-,21+,24-,25-,26-,27+,29-/m1/s1
InChIKey
VAPGGDQZIPSVSB-JLJBZHGNSA-N
Synonyms
(1R,3R)-5-((E)-2-((1R,3aS,7aR)-1-((2R,5S,E)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl)-7a-methyldihydro-1H-inden-4(2H,5H,6H,7H,7aH)-ylidene)ethylidene)cyclohexane-1,3-diol
C29H48O4
(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
SCHEMBL12047796
CS-M0575
Computed Properties
Structural Parameters
Heavy atom count
33
Fraction Csp3
0.79
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
134.71
TPSA
58.92
LogP / Solubility
WLOGP
6.19
MLOGP
5.48
XLogP3
5.5
Consensus LogP
5.72
Log S (ESOL)
-6.07
Class (ESOL)
Insoluble
Log S (Ali)
-7.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.75
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)
-1.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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