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CAS 35865-33-9 dianemycin molecular structure lightbox
CAS RN: 35865-33-9

dianemycin

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Batchno.20260526 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS35865-33-9
  • Purity/Analytical Methods: >99.0%
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35865-33-9 / (E)-8-[7-hydroxy-2-[2-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-9-(5-methoxy-6-methyloxan-2-yl)oxy-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4,6-trimethyl-5-oxonon-6-enoic acid

Standard CAS: 35865-33-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
35865-33-9
Multi CAS
Yes
Molecular Formula
C47H78O14
Molecular Weight
867.100000
Exact Mass
866.539157
InChI
InChI=1S/C47H78O14/c1-24(40(50)25(2)18-28(5)43(51)52)17-26(3)41-31(8)34(49)22-45(59-41)16-15-44(11,61-45)38-21-36(56-39-14-13-35(54-12)33(10)55-39)32(9)47(58-38)30(7)20-37(57-47)42-27(4)19-29(6)46(53,23-48)60-42/h17,25-39,41-42,48-49,53H,13-16,18-23H2,1-12H3,(H,51,52)/b24-17+/t25-,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,41-,42+,44+,45-,46+,47+/m1/s1
InChIKey
FELYAZAWTURXNF-KWJIWYEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
61
Fraction Csp3
0.91
Rotatable bonds
13
H-bond acceptors
13
H-bond donors
4
Molar refractivity
223.76
TPSA
188.9

LogP / Solubility

WLOGP
6.15
MLOGP
5.49
XLogP3
5.8
Consensus LogP
5.81
Log S (ESOL)
-8.23
Class (ESOL)
Insoluble
Log S (Ali)
-11.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.96
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)
-3.64

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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