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CAS 889678-64-2 Dipsanoside B molecular structure lightbox
CAS RN: 889678-64-2

Dipsanoside B

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Batchno.20250327 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS889678-64-2
  • Purity/Analytical Methods: >99.0%
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889678-64-2 / methyl (1S,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-4-[(Z)-3-[(2S,3R,4R)-5-[[(1S,4aS,6S,7R,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Standard CAS: 889678-64-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
889678-64-2
Multi CAS
Yes
Molecular Formula
C66H90O37
Molecular Weight
1475.400000
Exact Mass
1474.516094
InChI
InChI=1S/C66H90O37/c1-7-25-27(30(18-90-59(25)100-63-51(80)47(76)43(72)36(14-68)96-63)57(86)94-34-11-28-31(55(84)88-5)19-92-61(40(28)22(34)3)102-65-53(82)49(78)45(74)38(16-70)98-65)10-9-24(13-67)42-26(8-2)60(101-64-52(81)48(77)44(73)37(15-69)97-64)91-21-33(42)58(87)95-35-12-29-32(56(85)89-6)20-93-62(41(29)23(35)4)103-66-54(83)50(79)46(75)39(17-71)99-66/h7-9,13,18-23,25-29,34-54,59-66,68-83H,1-2,10-12,14-17H2,3-6H3/b24-9+/t22-,23-,25+,26+,27-,28+,29+,34-,35-,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47-,48-,49-,50-,51+,52+,53+,54+,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1
InChIKey
JGFCDHIJCNLFPY-TYGHAODNSA-N

Computed Properties

Structural Parameters

Heavy atom count
103
Fraction Csp3
0.71
Rotatable bonds
24
H-bond acceptors
37
H-bond donors
16
Molar refractivity
329.66
TPSA
556.71

LogP / Solubility

WLOGP
-6.72
MLOGP
-5.76
XLogP3
-4
Consensus LogP
-5.49
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.55
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)
-16.49

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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