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CAS 56421-13-7 (20S,24S)-20,24-Epoxy-25-hydroxy-3,4-seco-5α-dammar-4(28)-en-3-oic acid molecular structure lightbox
CAS RN: 56421-13-7

(20S,24S)-20,24-Epoxy-25-hydroxy-3,4-seco-5α-dammar-4(28)-en-3-oic acid

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2 package records0 with current stock2 grade groups
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Batchno.20251026 5mg Out of stock 30 business days Inquiry
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  • Product code: starshine_CAS56421-13-7
  • Purity/Analytical Methods: >99.0%
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56421-13-7 / 3-[3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

Standard CAS: 56421-13-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
56421-13-7
Multi CAS
Yes
Molecular Formula
C30H50O4
Molecular Weight
474.700000
Exact Mass
474.370910
InChI
InChI=1S/C30H50O4/c1-19(2)20-11-17-29(7)23(27(20,5)15-14-25(31)32)10-9-21-22(12-16-28(21,29)6)30(8)18-13-24(34-30)26(3,4)33/h20-24,33H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22-,23+,24-,27-,28+,29+,30-/m0/s1
InChIKey
ZKBGKWZSOPPDSD-ZFQFSHTNSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.9
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
136.48
TPSA
66.76

LogP / Solubility

WLOGP
7
MLOGP
6.19
XLogP3
7.3
Consensus LogP
6.83
Log S (ESOL)
-6.8
Class (ESOL)
Insoluble
Log S (Ali)
-8.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.28
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)
-0.65

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
7.5

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