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CAS 88515-58-6 Rosamultin molecular structure lightbox
CAS RN: 88515-58-6

Rosamultin

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  • Product code: starshine_CAS88515-58-6
  • Purity/Analytical Methods: >99.0%
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88515-58-6 / [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6aS,6bR,10S,11S,12aR,14bR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Standard CAS: 88515-58-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
88515-58-6
Multi CAS
Yes
Molecular Formula
C36H58O10
Molecular Weight
650.800000
Exact Mass
650.402998
InChI
InChI=1S/C36H58O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,20-29,37-42,44H,9-17H2,1-7H3/t18-,20-,21-,22+,23-,24-,25+,26-,27-,28+,29+,32+,33-,34-,35-,36+/m1/s1
InChIKey
MLKQAGPAYHTNQQ-BRDPIYJESA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.92
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
7
Molar refractivity
167.68
TPSA
177.14

LogP / Solubility

WLOGP
2.43
MLOGP
2.2
XLogP3
3.2
Consensus LogP
2.61
Log S (ESOL)
-5.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.27
Class (SILICOS-IT)
Insoluble

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)
-4.96

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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