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CAS 2231761-98-9 Bistachybotrysin E molecular structure lightbox
CAS RN: 2231761-98-9

Bistachybotrysin E

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Batchno.20251025 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS2231761-98-9
  • Purity/Analytical Methods: >99.0%
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2231761-98-9 / (3R,4aS,7R,7'S,8R,8'S,8aS)-7'-[(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-yl]-3,4'-dihydroxy-8'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-cyclopenta[g][1]benzofuran]-6'-one

Standard CAS: 2231761-98-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2231761-98-9
Multi CAS
No
Molecular Formula
C47H64O9
Molecular Weight
773.000000
Exact Mass
772.455034
SMILES
C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C(C(=C4O3)[C@H]5[C@@H](C6=C7C(=C(C=C6C5=O)O)C[C@@]8(O7)[C@@H](CC[C@@H]9[C@@]8(CC[C@H](C9(C)C)O)C)C)OC)CO)O)(CC[C@H](C2(C)C)O)C
InChI
InChI=1S/C47H64O9/c1-23-10-12-31-42(3,4)33(51)14-16-44(31,7)46(23)20-27-29(49)18-25(22-48)35(39(27)55-46)37-38(53)26-19-30(50)28-21-47(56-40(28)36(26)41(37)54-9)24(2)11-13-32-43(5,6)34(52)15-17-45(32,47)8/h18-19,23-24,31-34,37,41,48-52H,10-17,20-22H2,1-9H3/t23-,24-,31+,32+,33-,34-,37-,41-,44+,45+,46-,47-/m1/s1
InChIKey
MNXSMYRWPCDCOZ-FTBBBMSZSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
12
Fraction Csp3
0.72
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
5
Molar refractivity
211.12
TPSA
145.91

LogP / Solubility

WLOGP
8.07
MLOGP
7.17
XLogP3
7.8
Consensus LogP
7.68
Log S (ESOL)
-9.68
Class (ESOL)
Insoluble
Log S (Ali)
-11.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.7

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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