(8R,14S,20S)-14-(hydroxymethyl)-3,28,31-trimethyl-2$l^{3},29$l^{3},30$l^{3},36,37,40-hexaoxa-4,9,12,15,18,21,27,32,38-nonaaza-1-gallahexacyclo[18.9.6.2^{8,23}.1^{1,4}.1^{1,27}.1^{1,32}]tetraconta-2,...

General Information

Structure

Molecular Formula

C₂₈H₄₄GaN₉O₁₃

Molecular Mass

784.42446

Exact Mass

783.23143051

Charge

InChI

InChI=1S/C28H44N9O13.Ga/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/q-3;+3/t19-,20+,21?,22-;/m0./s1

InChIKey

BEDMDXBTNSVNGS-NIAPTITASA-N

Canonic Smiles

OC[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN3O[Ga]456(ON(CCC[C@@H](NC(=O)CNC1=O)C(=O)NC(C(=O)N2)CCCN(O6)C(=[O]5)C)C(=[O]4)C)[O]=C3C

Isomeric Smiles

CC1=[O][Ga]2345ON1CCC[C@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCN(O2)C(=[O]3)C)NC(=O)C(CCCN(O4)C(=[O]5)C)NC1=O

Calculated Properties

JChem

H Acceptors

H Donor

Molar Refractivity

199.4719

Polar Surface Area

334.66

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-1.59

LOG S

-1.41

Solubility (Water)

3.08e+01 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(8R,14S,20S)-14-(hydroxymethyl)-3,28,31-trimethyl-2$l^{3},29$l^{3},30$l^{3},36,37,40-hexaoxa-4,9,12,15,18,21,27,32,38-nonaaza-1-gallahexacyclo[18.9.6.2^{8,23}.1^{1,4}.1^{1,27}.1^{1,32}]tetraconta-2,28,30-triene-10,13,16,19,22,39-hexone

Synonyms

Gallichrome

IUPAC name

Names and Identifiers

Registration numbers

PubChem SID

16096655946508010

PubChem CID

46936673

Registration numbers

Properties

No Data Available