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CAS 119757-73-2 TAUTOMYCETIN SOLUTION molecular structure lightbox
CAS RN: 119757-73-2

TAUTOMYCETIN SOLUTION

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Batchno.20260210 50μg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS119757-73-2
  • Purity/Analytical Methods: >99.0%
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119757-73-2 / [(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

(17-Ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl) 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate | orb1909161 | PD054938

Standard CAS: 119757-73-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
119757-73-2
Multi CAS
Yes
Molecular Formula
C33H50O10
Molecular Weight
606.700000
Exact Mass
606.340398
SMILES
CC/C(=C\C(=O)C[C@H](C)C[C@@H](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@H](C)[C@@H](C)OC(=O)C[C@H](C1=C(C(=O)OC1=O)C)O)O)O)/C=C
InChI
InChI=1S/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3/b24-15-
InChIKey
VAIBGAONSFVVKI-IWIPYMOSSA-N
Synonyms
(17-Ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl) 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate orb1909161 PD054938 17-Ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl 3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate

Computed Properties

Structural Parameters

Heavy atom count
43
Fraction Csp3
0.67
Rotatable bonds
20
H-bond acceptors
10
H-bond donors
3
Molar refractivity
160.32
TPSA
164.5

LogP / Solubility

WLOGP
3.95
MLOGP
3.52
XLogP3
4.7
Consensus LogP
4.06
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.28
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)
-3.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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