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CAS 110267-46-4 Methyl lucidenate L molecular structure lightbox
CAS RN: 110267-46-4

Methyl lucidenate L

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Batchno.20260125 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS110267-46-4
  • Purity/Analytical Methods: >99.0%
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110267-46-4 / methyl (4R)-4-[(3S,5R,10S,12S,13R,14R,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl lucidenate L | methyl (4R)-4-((3S,5R,10S,12S,13R,14R,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta(a)phenanthren-17-yl)pentanoate | methyl (4R)-4-[(3S,5R,10S,12S,13R,14R,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoate

Standard CAS: 110267-46-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
110267-46-4
Multi CAS
No
Molecular Formula
C28H40O7
Molecular Weight
488.600000
Exact Mass
488.277404
SMILES
C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C
InChI
InChI=1S/C28H40O7/c1-14(8-9-20(32)35-7)15-12-19(31)28(6)21-16(29)13-17-25(2,3)18(30)10-11-26(17,4)22(21)23(33)24(34)27(15,28)5/h14-15,17-18,24,30,34H,8-13H2,1-7H3/t14-,15-,17+,18+,24-,26+,27+,28+/m1/s1
InChIKey
NGQBPTCJUKNWJC-JKTDPEJKSA-N
Synonyms
methyl lucidenate L methyl (4R)-4-((3S,5R,10S,12S,13R,14R,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta(a)phenanthren-17-yl)pentanoate methyl (4R)-4-[(3S,5R,10S,12S,13R,14R,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoate Methyl 4-((2S,11R,12S,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5,9,17-trioxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)pentanoic acid Methyl 4-[(2S,11R,12S,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5,9,17-trioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]pentanoic acid

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.79
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
128.02
TPSA
117.97

LogP / Solubility

WLOGP
3.19
MLOGP
2.85
XLogP3
2.5
Consensus LogP
2.85
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.97
Class (SILICOS-IT)
Slightly soluble

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)
-3.43

Drug-likeness / Medicinal Chemistry

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

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