[email protected]
CAS 2001-95-8 VALINOMYCIN molecular structure lightbox
CAS RN: 2001-95-8

VALINOMYCIN

Product Availability

Choose a grade to view its available package options.

6 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251204 100mg In stock Shanghai Inquiry
Batchno.20260106 10mg In stock Shanghai Inquiry
Batchno.20250102 25mg In stock Shanghai Inquiry
Batchno.20250322 2mg In stock Shanghai Inquiry
Batchno.20250510 50mg In stock Shanghai Inquiry
Batchno.20250527 5mg Out of stock Inquiry
  • Product code: starshine_CAS2001-95-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

2001-95-8 / (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nona(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

Standard CAS: 2001-95-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
2001-95-8
Multi CAS
No
Molecular Formula
C54H90N6O18
Molecular Weight
1111.300000
Exact Mass
1110.631160
SMILES
C[C@H]1C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C
InChI
InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1
InChIKey
FCFNRCROJUBPLU-DNDCDFAISA-N

Physical Properties

Melting Point
374 °F (EPA, 1998) 190 °C
Physical Description
Shiny crystalline solid. Used as an insecticide and nematocide. Not registered as a pesticide in the U.S. (EPA, 1998) Shiny solid; [Merck Index] Faintly beige powder
Appearance
Shiny rectangular plates
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
78
Fraction Csp3
0.78
Rotatable bonds
9
H-bond acceptors
18
H-bond donors
6
Molar refractivity
281.43
TPSA
332.4

LogP / Solubility

WLOGP
2.34
MLOGP
2.17
XLogP3
9.1
Consensus LogP
4.54
Log S (ESOL)
-7.61
Class (ESOL)
Insoluble
Log S (Ali)
-10.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.91
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.84

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal]
Precautionary Statement Codes
P262, P264, P270, P280, P301+P316, P302+P352, P316, P321, P330, P361+P364, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us