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CAS 1137648-52-2 Ilexhainanoside D molecular structure lightbox
CAS RN: 1137648-52-2

Ilexhainanoside D

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  • Product code: starshine_CAS1137648-52-2
  • Purity/Analytical Methods: >99.0%
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1137648-52-2 / (3S,4R,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-3,12-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

NCGC00385859-01 | NCGC00385859-01_C36H56O11_Hexopyranose, 1-O-(3,19,23-trihydroxy-23,28-dioxoolean-12-en-28-yl)-

Standard CAS: 1137648-52-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1137648-52-2
Multi CAS
Yes
Molecular Formula
C36H56O11
Molecular Weight
664.800000
Exact Mass
664.382263
SMILES
C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C(=O)O)O
InChI
InChI=1S/C36H56O11/c1-31(2)13-15-36(30(45)47-28-26(41)25(40)24(39)19(17-37)46-28)16-14-33(4)18(23(36)27(31)42)7-8-20-32(3)11-10-22(38)35(6,29(43)44)21(32)9-12-34(20,33)5/h7,19-28,37-42H,8-17H2,1-6H3,(H,43,44)/t19-,20-,21-,22+,23-,24-,25+,26-,27+,28+,32-,33-,34-,35-,36+/m1/s1
InChIKey
PWXPWSCNXVCOCA-YFIGHCCUSA-N
Synonyms
NCGC00385859-01 NCGC00385859-01_C36H56O11_Hexopyranose, 1-O-(3,19,23-trihydroxy-23,28-dioxoolean-12-en-28-yl)-

Computed Properties

Structural Parameters

Heavy atom count
47
Fraction Csp3
0.89
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
7
Molar refractivity
168.26
TPSA
194.21

LogP / Solubility

WLOGP
2.53
MLOGP
2.28
XLogP3
3.6
Consensus LogP
2.8
Log S (ESOL)
-5.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.56
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)
-4.98

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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