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CAS 173559-74-5 Hydroxysaikosaponin C, for HPLC molecular structure lightbox
CAS RN: 173559-74-5

Hydroxysaikosaponin C, for HPLC

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250524 1mg Out of stock 5-7 business days Inquiry
  • Product code: LINH917059
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173559-74-5 / (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Standard CAS: 173559-74-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
173559-74-5
Multi CAS
No
Molecular Formula
C48H80O18
Molecular Weight
945.100000
Exact Mass
944.534466
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4[C@@H](C=C6[C@]5(C[C@@H]([C@@]7([C@H]6CC(CC7)(C)C)CO)O)C)O)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
InChI
InChI=1S/C48H80O18/c1-21-30(53)32(55)36(59)41(62-21)66-38-26(19-61-40-35(58)33(56)31(54)25(18-49)63-40)64-42(37(60)34(38)57)65-29-10-11-45(6)27(44(29,4)5)9-12-46(7)39(45)24(51)15-22-23-16-43(2,3)13-14-48(23,20-50)28(52)17-47(22,46)8/h15,21,23-42,49-60H,9-14,16-20H2,1-8H3/t21-,23-,24+,25+,26+,27-,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,45-,46+,47+,48+/m0/s1
InChIKey
SDXXOZBRDPPCPQ-QDNMDJFLSA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Fraction Csp3
0.96
Rotatable bonds
9
H-bond acceptors
18
H-bond donors
12
Molar refractivity
231.4
TPSA
298.14

LogP / Solubility

WLOGP
-0.42
MLOGP
-0.28
XLogP3
1
Consensus LogP
0.1
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.54
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)
-8.78

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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