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CAS 23027-91-0 (16S,22R)-14α,17α-Epoxy-7α,13,14,20,22-pentahydroxy-1,15-dioxo-16,24-cyclo-13,14-secoergosta-2,5,25(27)-triene-18,26-dioic acid 18,20:26,22-dilactone molecular structure lightbox
CAS RN: 23027-91-0

(16S,22R)-14α,17α-Epoxy-7α,13,14,20,22-pentahydroxy-1,15-dioxo-16,24-cyclo-13,14-secoergosta-2,5,25(27)-triene-18,26-dioic acid 18,20:26,22-dilactone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251029 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS23027-91-0
  • Purity/Analytical Methods: >99.0%
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23027-91-0 / 5,7,18-trihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone

Standard CAS: 23027-91-0 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
23027-91-0
Multi CAS
No
Molecular Formula
C28H30O10
Molecular Weight
526.500000
Exact Mass
526.183897
SMILES
CC12CC(C3(C45C1C(=O)C(O4)(C6C(CCC5(C(=O)O3)O)C7(C(=CC6O)CC=CC7=O)C)O)C)OC(=O)C2=C
InChI
InChI=1S/C28H30O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,14-15,17-19,29,34-35H,1,6,8-9,11H2,2-4H3/t14-,15+,17+,18-,19-,23+,24-,25-,26-,27+,28-/m0/s1
InChIKey
VELDODQHYQSJOF-RPKVKFPNSA-N

Physical Properties

Melting Point
266 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
38
Fraction Csp3
0.64
H-bond acceptors
10
H-bond donors
3
Molar refractivity
125.63
TPSA
156.66

LogP / Solubility

WLOGP
0.43
MLOGP
0.42
Consensus LogP
0.28
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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