Delta-2-Albomycin A1|(2R,3S)-2-[(2R)-2-{[(8R,11S,14S)-14-amino-3,19,22-trimethyl-10,13-dioxo-2$l^{3}-oxa-20$l^{3}-oxa-21$l^{3},27,28,29-tetraoxa-4,9,12,18,23-pentaaza-1-ferrapentacyclo[9.9.6.1^{1,4}...

General Information

Structure

Molecular Formula

C₃₇H₅₇FeN₁₂O₁₈S

Molecular Mass

1045.82808

Exact Mass

1045.29838654

Charge

InChI

InChI=1S/C37H57N12O18S.Fe/c1-17(51)47(65)12-5-8-20(38)30(57)40-21(9-6-13-48(66)18(2)52)31(58)41-22(10-7-14-49(67)19(3)53)32(59)42-23(16-50)33(60)44-25(35(61)62)26(54)29-27(55)28(56)34(68-29)46-15-11-24(43-36(39)63)45(4)37(46)64;/h11,15,20-23,25-29,34,50,54-56H,5-10,12-14,16,38H2,1-4H3,(H2,39,63)(H,40,57)(H,41,58)(H,42,59)(H,44,60)(H,61,62);/q-3;+3/b43-24+;/t20-,21?,22+,23+,25+,26-,27+,28+,29-,34+;/m0./s1

InChIKey

RQZRKFJHRUDTLB-KCZZYTFZSA-N

Canonic Smiles

OC[C@H](C(=O)N[C@H]([C@@H]([C@@H]1S[C@H]([C@@H]([C@H]1O)O)n1cc/c(=N\C(=O)N)/n(c1=O)C)O)C(=O)O)NC(=O)[C@H]1CCCN2O[Fe]345([O]=C2C)ON(CCC[C@@H](C(=O)N1)NC(=O)[C@@H](N)CCCN(O3)C(=[O]5)C)C(=[O]4)C

Isomeric Smiles

Cn1c(=O)n(cc/c/1=N\C(=O)N)[C@@H]1S[C@H]([C@H](O)[C@H]1O)[C@@H](O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H]1CCCN2O[Fe]345(ON(CCC[C@H](N)C(=O)N[C@@H](CCCN(O3)C(=[O]4)C)C(=O)N1)C(=[O]5)C)[O]=C2C)C(=O)O

Calculated Properties

JChem

H Acceptors

H Donor

Molar Refractivity

261.2276

Polar Surface Area

479.47

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-1.73

LOG S

-2.3

Solubility (Water)

5.30e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Delta-2-Albomycin A1

IUPAC name

(2R,3S)-2-[(2R)-2-{[(8R,11S,14S)-14-amino-3,19,22-trimethyl-10,13-dioxo-2$l^{3}-oxa-20$l^{3}-oxa-21$l^{3},27,28,29-tetraoxa-4,9,12,18,23-pentaaza-1-ferrapentacyclo[9.9.6.1^{1,4}.1^{1,18}.1^{1,23}]nonacosa-2,19,21-trien-8-yl]formamido}-3-hydroxypropanamido]-3-[(2S,3R,4R,5R)-5-[(4E)-4-(carbamoylimino)-3-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]-3,4-dihydroxythiolan-2-yl]-3-hydroxypropanoic acid

IUPAC Traditional name

(2R,3S)-2-[(2R)-2-{[(8R,11S,14S)-14-amino-3,19,22-trimethyl-10,13-dioxo-2$l^{3}-oxa-20$l^{3}-oxa-21$l^{3},27,28,29-tetraoxa-4,9,12,18,23-pentaaza-1-ferrapentacyclo[9.9.6.1^{1,4}.1^{1,18}.1^{1,23}]nonacosa-2,19,21-trien-8-yl]formamido}-3-hydroxypropanamido]-3-[(2S,3R,4R,5R)-5-[(4E)-4-(carbamoylimino)-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxythiolan-2-yl]-3-hydroxypropanoic acid

Names and Identifiers

Registration numbers

PubChem SID

16096589646508915

PubChem CID

46936469

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available