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CAS 1309589-79-4 Urs-12-en-28-oic acid, 2,19-dihydroxy-3-oxo-, β-D-glucopyranosyl ester, (2α)- molecular structure lightbox
CAS RN: 1309589-79-4

Urs-12-en-28-oic acid, 2,19-dihydroxy-3-oxo-, β-D-glucopyranosyl ester, (2α)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250514 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1309589-79-4
  • Purity/Analytical Methods: >99.0%
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1309589-79-4 / [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate

Standard CAS: 1309589-79-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1309589-79-4
Multi CAS
No
Molecular Formula
C36H56O10
Molecular Weight
648.800000
Exact Mass
648.387348
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H](C(=O)C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C36H56O10/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/h8,18,20-27,29,37-41,44H,9-17H2,1-7H3/t18-,20-,21-,22+,23-,24-,25+,26-,27-,29+,32+,33-,34-,35-,36+/m1/s1
InChIKey
PTHJWWHWYWHNNN-AOUBIGNISA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.89
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
6
Molar refractivity
166.68
TPSA
173.98

LogP / Solubility

WLOGP
2.64
MLOGP
2.38
XLogP3
3.3
Consensus LogP
2.77
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.43
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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