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CAS 27503-33-9 (16β,22R)-14α,17-Epoxy-13,14,20,22-tetrahydroxy-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: 27503-33-9

(16β,22R)-14α,17-Epoxy-13,14,20,22-tetrahydroxy-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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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251114 2mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS27503-33-9
  • Purity/Analytical Methods: >99.0%
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27503-33-9 / 5,18-dihydroxy-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: 27503-33-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
27503-33-9
Multi CAS
Yes
Molecular Formula
C28H30O9
Molecular Weight
510.500000
Exact Mass
510.188983
InChI
InChI=1S/C28H30O9/c1-13-21(31)35-18-12-23(13,2)19-20(30)27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)22(32)36-25(18,4)28(19,26)37-27/h5,7-8,15-16,18-19,33-34H,1,6,9-12H2,2-4H3
InChIKey
OZDVKLAQLVYYJW-UHFFFAOYSA-N

Physical Properties

Melting Point
274 - 277 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.64
H-bond acceptors
9
H-bond donors
2
Molar refractivity
124.24
TPSA
136.43

LogP / Solubility

WLOGP
1.46
MLOGP
1.32
XLogP3
1.1
Consensus LogP
1.29
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-4.8

Drug-likeness / Medicinal Chemistry

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

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