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CAS 27013-91-8 α-Hederin molecular structure lightbox
CAS RN: 27013-91-8

α-Hederin

Product Availability

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6 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251018 1ml In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250103 100mg In stock Shanghai, Shenzhen Inquiry
Batchno.20251007 1g In stock Tianjin, Wuhan Inquiry
Batchno.20260303 1mg In stock Shanghai, Wuhan Inquiry
Batchno.20251016 250mg In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20250320 5mg In stock Shanghai, Wuhan Inquiry
  • Product code: SSC-125581
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 27013-91-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

27013-91-8 / (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Standard CAS: 27013-91-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27013-91-8
Multi CAS
No
Molecular Formula
C41H66O12
Molecular Weight
751.000000
Exact Mass
750.455428
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O
InChI
InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1
InChIKey
KEOITPILCOILGM-LLJOFIFVSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Fraction Csp3
0.93
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
7
Molar refractivity
191.94
TPSA
195.6

LogP / Solubility

WLOGP
3.52
MLOGP
3.16
XLogP3
3.6
Consensus LogP
3.43
Log S (ESOL)
-6.32
Class (ESOL)
Insoluble
Log S (Ali)
-8.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.18
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)
-4.8

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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