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CAS 175484-06-7 Ginsenoside MC molecular structure lightbox
CAS RN: 175484-06-7

Ginsenoside MC

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  • Product code: starshine_CAS175484-06-7
  • Purity/Analytical Methods: >99.0%
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175484-06-7 / (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxane-3,4,5-triol

Standard CAS: 175484-06-7 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
175484-06-7
Multi CAS
No
Molecular Formula
C41H70O12
Molecular Weight
755.000000
Exact Mass
754.486728
SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](O6)CO)O)O)O)O)O)C
InChI
InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-50-35-33(48)30(45)24(19-42)51-35)22-11-16-40(7)29(22)23(43)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35+,36-,38-,39+,40+,41-/m0/s1
InChIKey
CJFGBCWGOQRURQ-JFJIKBJRSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
53
Fraction Csp3
0.95
Rotatable bonds
10
H-bond acceptors
12
H-bond donors
8
Molar refractivity
194.94
TPSA
198.76

LogP / Solubility

WLOGP
2.79
MLOGP
2.52
XLogP3
4.1
Consensus LogP
3.14
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.08
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
Yes
Log Kp (skin permeation)
-5.35

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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