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CAS 20137-14-8 MAKISTERONE A molecular structure lightbox
CAS RN: 20137-14-8

MAKISTERONE A

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Batchno.20260504 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS20137-14-8
  • Purity/Analytical Methods: >99.0%
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20137-14-8 / (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Standard CAS: 20137-14-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20137-14-8
Multi CAS
No
Molecular Formula
C28H46O7
Molecular Weight
494.700000
Exact Mass
494.324354
SMILES
C[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)(C)O
InChI
InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15-,16+,18+,20-,21+,22+,23-,25-,26-,27-,28-/m1/s1
InChIKey
IJRBORPEVKCEQD-JMQWOFAPSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.89
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
6
Molar refractivity
131.15
TPSA
138.45

LogP / Solubility

WLOGP
2.1
MLOGP
1.88
XLogP3
0.9
Consensus LogP
1.63
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

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