CAS 111755-37-4 MICROCYSTIN RR molecular structure

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CAS RN: 111755-37-4

MICROCYSTIN RR

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Product code: starshine_CAS111755-37-4
Purity/Analytical Methods: >99.0%

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111755-37-4 / (5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

Cyanoginosin RR; Cyanoviridin RR | Microcystin RR calibration solution CRM(0.5ml/Ampoule) | SCHEMBL29350595

Standard CAS: 111755-37-4 Multi CAS: Yes

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

111755-37-4

Multi CAS

Yes

Molecular Formula

C49H75N13O12

Molecular Weight

1038.200000

Exact Mass

1037.565815

SMILES

C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CCCN=C(N)N)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C

InChI

InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,26-24+/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+/m0/s1

InChIKey

JIGDOBKZMULDHS-UUHBQKJESA-N

Synonyms

Cyanoginosin RR; Cyanoviridin RR Microcystin RR calibration solution CRM(0.5ml/Ampoule) SCHEMBL29350595 NS00008621

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.53

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

274.83

TPSA

407.54

LogP / Solubility

WLOGP

-1.37

MLOGP

-1.11

XLogP3

-0.2

Consensus LogP

-0.89

Log S (ESOL)

-4.35

Class (ESOL)

Slightly soluble

Log S (Ali)

-7.08

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-7.31

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

Yes

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-10.03

Drug-likeness / Medicinal Chemistry

Lipinski

Ghose

Veber

Egan

Muegge

Bioavailability score

0.17

Brenk alerts

Leadlikeness

Synthetic Accessibility

Safety & Transport

Pictogram(s)

Acute Toxic Irritant

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] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Precautionary Statement Codes

P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501