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CAS 105742-79-8 Methyl lucidenate A molecular structure lightbox
CAS RN: 105742-79-8

Methyl lucidenate A

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Batchno.20251114 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS105742-79-8
  • Purity/Analytical Methods: >99.0%
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105742-79-8 / methyl (4R)-4-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoate

METHYL LUCIDENATE A | CHEMBL460970 | orb1680754

Standard CAS: 105742-79-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
105742-79-8
Multi CAS
No
Molecular Formula
C28H40O6
Molecular Weight
472.600000
Exact Mass
472.282489
SMILES
C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C
InChI
InChI=1S/C28H40O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-17,19,29H,8-14H2,1-7H3/t15-,16-,17+,19+,26+,27-,28+/m1/s1
InChIKey
AVSUQFFHBSVWRI-NZXXOGSYSA-N
Synonyms
METHYL LUCIDENATE A CHEMBL460970 orb1680754 SCHEMBL31238322 AVSUQFFHBSVWRI-NZXXOGSYSA-

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.79
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
126.63
TPSA
97.74

LogP / Solubility

WLOGP
4.22
MLOGP
3.75
XLogP3
2.4
Consensus LogP
3.46
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.72
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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