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CAS 102130-84-7 Nemadectin molecular structure lightbox
CAS RN: 102130-84-7

Nemadectin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260521 10mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS102130-84-7
  • Purity/Analytical Methods: >99.0%
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102130-84-7 / (1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-4',21,24-trihydroxy-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

Nemadectin | Nemadectina | Nemadectine

Standard CAS: 102130-84-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102130-84-7
Multi CAS
Yes
Molecular Formula
C36H52O8
Molecular Weight
612.800000
Exact Mass
612.366219
SMILES
C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C[C@@H]([C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)O)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C
InChI
InChI=1S/C36H52O8/c1-20(2)13-24(6)32-25(7)30(37)18-35(44-32)17-28-16-27(43-35)12-11-22(4)14-21(3)9-8-10-26-19-41-33-31(38)23(5)15-29(34(39)42-28)36(26,33)40/h8-11,13,15,20-21,25,27-33,37-38,40H,12,14,16-19H2,1-7H3/b9-8+,22-11+,24-13+,26-10+/t21-,25-,27+,28-,29-,30-,31+,32+,33+,35-,36+/m0/s1
InChIKey
YNFMRVVYUVPIAN-AQUURSMBSA-N
Synonyms
Nemadectin Nemadectina Nemadectine antibiotic S-541A Nemadectinum

Computed Properties

Structural Parameters

Heavy atom count
44
Fraction Csp3
0.69
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
3
Molar refractivity
167.3
TPSA
114.68

LogP / Solubility

WLOGP
5.09
MLOGP
4.53
XLogP3
4
Consensus LogP
4.54
Log S (ESOL)
-6.71
Class (ESOL)
Insoluble
Log S (Ali)
-8.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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