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CAS 210108-90-0 Jatrophane 6 molecular structure lightbox
CAS RN: 210108-90-0

Jatrophane 6

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251017 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS210108-90-0
  • Purity/Analytical Methods: >99.0%
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210108-90-0 / [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,9,11,13-pentaacetyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

Standard CAS: 210108-90-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210108-90-0
Multi CAS
No
Molecular Formula
C37H48O14
Molecular Weight
716.800000
Exact Mass
716.304406
SMILES
C[C@H]1/C=C/C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2([C@H]1OC(=O)C)O)(C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C)O)OC(=O)C)(C)C
InChI
InChI=1S/C37H48O14/c1-19-16-17-35(8,9)33(49-24(6)41)28(43)30(47-22(4)39)20(2)29(46-21(3)38)27-32(50-34(44)26-14-12-11-13-15-26)36(10,51-25(7)42)18-37(27,45)31(19)48-23(5)40/h11-17,19,27-33,43,45H,2,18H2,1,3-10H3/b17-16+/t19-,27-,28+,29-,30-,31-,32+,33+,36+,37+/m0/s1
InChIKey
FPNGPBYYMDKBKJ-OHGSERNNSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
2
Molar refractivity
178.32
TPSA
198.26

LogP / Solubility

WLOGP
3.16
MLOGP
2.84
XLogP3
3.1
Consensus LogP
3.03
Log S (ESOL)
-5.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.78
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.85

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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