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CAS 1276655-49-2 Methyl lucidenate N molecular structure lightbox
CAS RN: 1276655-49-2

Methyl lucidenate N

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Batchno.20250421 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1276655-49-2
  • Purity/Analytical Methods: >99.0%
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1276655-49-2 / methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

Standard CAS: 1276655-49-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1276655-49-2
Multi CAS
No
Molecular Formula
C28H42O6
Molecular Weight
474.600000
Exact Mass
474.298139
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(CC[C@@H](C4(C)C)O)C)O)C)C
InChI
InChI=1S/C28H42O6/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/h15-17,19-20,29,31H,8-14H2,1-7H3/t15-,16-,17+,19+,20+,26+,27-,28+/m1/s1
InChIKey
IURJGJVSAQSDJJ-MDNRWGJGSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.82
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
127.63
TPSA
100.9

LogP / Solubility

WLOGP
4.01
MLOGP
3.57
XLogP3
2.7
Consensus LogP
3.43
Log S (ESOL)
-5.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.56
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)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

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