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CAS 95927-67-6 SWINHOLIDE A molecular structure lightbox
CAS RN: 95927-67-6

SWINHOLIDE A

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Batchno.20260413 50μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS95927-67-6
  • Purity/Analytical Methods: >99.0%
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95927-67-6 / (1R,3S,11S,12S,13R,15S,16S,17S,19S,23R,25S,33S,35R,37S,38S,39S,41S)-3,13,15,25,35,37-hexahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione

Standard CAS: 95927-67-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
95927-67-6
Multi CAS
Yes
Molecular Formula
C78H132O20
Molecular Weight
1389.900000
Exact Mass
1388.931197
InChI
InChI=1S/C78H132O20/c1-45-23-29-57(79)37-59-19-17-21-61(95-59)41-71(91-15)52(8)68(82)44-70(84)54(10)78(56(12)76(88)48(4)28-32-64-40-66(90-14)36-50(6)94-64)98-74(86)34-26-46(2)24-30-58(80)38-60-20-18-22-62(96-60)42-72(92-16)51(7)67(81)43-69(83)53(9)77(97-73(85)33-25-45)55(11)75(87)47(3)27-31-63-39-65(89-13)35-49(5)93-63/h17-20,23-26,33-34,47-72,75-84,87-88H,21-22,27-32,35-44H2,1-16H3/b33-25+,34-26+,45-23+,46-24+/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67-,68-,69+,70+,71-,72-,75-,76-,77-,78-/m0/s1
InChIKey
RJVBVECTCMRNFG-ANKJNSLFSA-N

Computed Properties

Structural Parameters

Heavy atom count
98
Fraction Csp3
0.82
Rotatable bonds
16
H-bond acceptors
20
H-bond donors
8
Molar refractivity
377.49
TPSA
288.28

LogP / Solubility

WLOGP
10.11
MLOGP
9.04
XLogP3
10.5
Consensus LogP
9.88
Log S (ESOL)
-13.77
Class (ESOL)
Insoluble
Log S (Ali)
-18.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19
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)
-4.02

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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