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CAS 82474-97-3 Centauroside molecular structure lightbox
CAS RN: 82474-97-3

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  • Product code: starshine_CAS82474-97-3
  • Purity/Analytical Methods: >99.0%
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82474-97-3 / methyl (2S,3R)-3-ethenyl-4-[3-[(2S,3R,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Standard CAS: 82474-97-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
82474-97-3
Multi CAS
Yes
Molecular Formula
C34H46O19
Molecular Weight
758.700000
Exact Mass
758.263329
InChI
InChI=1S/C34H46O19/c1-5-15-17(18(29(44)46-3)12-48-31(15)52-33-27(42)25(40)23(38)20(10-36)50-33)8-7-14(9-35)22-16(6-2)32(49-13-19(22)30(45)47-4)53-34-28(43)26(41)24(39)21(11-37)51-34/h5-7,9,12-13,15-17,20-28,31-34,36-43H,1-2,8,10-11H2,3-4H3/b14-7+/t15-,16-,17+,20-,21-,22+,23-,24-,25+,26+,27-,28-,31+,32+,33+,34+/m1/s1
InChIKey
MWLKXILGJPSPKZ-LWSBBEHMSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Fraction Csp3
0.62
Rotatable bonds
14
H-bond acceptors
19
H-bond donors
8
Molar refractivity
172.77
TPSA
286.89

LogP / Solubility

WLOGP
-3.2
MLOGP
-2.75
XLogP3
-2.1
Consensus LogP
-2.68
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly 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)
-9.62

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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