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CAS 916649-92-8 Clematiunicinoside E molecular structure lightbox
CAS RN: 916649-92-8

Clematiunicinoside E

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Batchno.20250913 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS916649-92-8
  • Purity/Analytical Methods: >99.0%
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916649-92-8 / [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Standard CAS: 916649-92-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
916649-92-8
Multi CAS
Yes
Molecular Formula
C76H124O39
Molecular Weight
1661.800000
Exact Mass
1660.771974
InChI
InChI=1S/C76H124O39/c1-27-40(81)46(87)52(93)64(103-27)111-58-33(22-78)106-62(55(96)49(58)90)101-25-35-44(85)48(89)54(95)67(109-35)115-70(99)76-18-16-71(3,4)20-30(76)29-10-11-38-73(7)14-13-39(72(5,6)37(73)12-15-75(38,9)74(29,8)17-19-76)110-69-61(42(83)31(80)24-100-69)114-68-57(98)60(41(82)28(2)104-68)113-63-51(92)45(86)36(26-102-63)108-65-56(97)50(91)59(34(23-79)107-65)112-66-53(94)47(88)43(84)32(21-77)105-66/h10,27-28,30-69,77-98H,11-26H2,1-9H3/t27-,28-,30-,31-,32+,33+,34+,35+,36+,37-,38+,39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66-,67-,68-,69-,73-,74+,75+,76-/m0/s1
InChIKey
FICAKDVNAHFTMY-JYHFIEJESA-N

Computed Properties

Structural Parameters

Heavy atom count
115
Fraction Csp3
0.96
Rotatable bonds
20
H-bond acceptors
39
H-bond donors
22
Molar refractivity
378.5
TPSA
609.81

LogP / Solubility

WLOGP
-7.41
MLOGP
-6.34
XLogP3
-6
Consensus LogP
-6.58
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.72
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)
-18.11

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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