3-[2,2-diamino-1-(30,31,32-trihydroxy-15,16-dimethoxy-13,22,26,28-tetraoxa-4-azanonacyclo[21.12.1.12,5.012,20.012,36.014,19.025,35.027,32.09,37]heptatriaconta-1(35),2,5,7,9(37),14(19),15,17,23(36),24-decaen-29-yl)ethoxy]-3-oxopropanoic acid

C39H41N3O13 — CID 162872190

IUPAC3-[2,2-diamino-1-(30,31,32-trihydroxy-15,16-dimethoxy-13,22,26,28-tetraoxa-4-azanonacyclo[21.12.1.12,5.012,20.012,36.014,19.025,35.027,32.09,37]heptatriaconta-1(35),2,5,7,9(37),14(19),15,17,23(36),24-decaen-29-yl)ethoxy]-3-oxopropanoic acid
SMILESCOc1ccc2c(c1OC)OC13CCc4cccc5[nH]cc(c45)-c4c5c(cc(c41)OCC23)OC1OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C1(O)CC5
InChIInChI=1S/C39H41N3O13/c1-49-22-7-6-17-20-15-51-24-12-23-18(9-10-38(48)35(47)30(46)33(54-37(38)52-23)34(36(40)41)53-26(45)13-25(43)44)28-19-14-42-21-5-3-4-16(27(19)21)8-11-39(20,29(24)28)55-31(17)32(22)50-2/h3-7,12,14,20,30,33-37,42,46-48H,8-11,13,15,40-41H2,1-2H3,(H,43,44)
InChIKeyFFUIXIPFJSWBGB-UHFFFAOYSA-N
MW759.77 g/mol
LogP1.70
Rot. Bonds7

About 3-[2,2-diamino-1-(30,31,32-trihydroxy-15,16-dimethoxy-13,22,26,28-tetraoxa-4-azanonacyclo[21.12.1.12,5.012,20.012,36.014,19.025,35.027,32.09,37]heptatriaconta-1(35),2,5,7,9(37),14(19),15,17,23(36),24-decaen-29-yl)ethoxy]-3-oxopropanoic acid

3-[2,2-diamino-1-(30,31,32-trihydroxy-15,16-dimethoxy-13,22,26,28-tetraoxa-4-azanonacyclo[21.12.1.12,5.012,20.012,36.014,19.025,35.027,32.09,37]heptatriaconta-1(35),2,5,7,9(37),14(19),15,17,23(36),24-decaen-29-yl)ethoxy]-3-oxopropanoic acid (PubChem CID 162872190) has the molecular formula C39H41N3O13 and a molecular weight of 759.77 g/mol. Its IUPAC name is 3-[2,2-diamino-1-(30,31,32-trihydroxy-15,16-dimethoxy-13,22,26,28-tetraoxa-4-azanonacyclo[21.12.1.12,5.012,20.012,36.014,19.025,35.027,32.09,37]heptatriaconta-1(35),2,5,7,9(37),14(19),15,17,23(36),24-decaen-29-yl)ethoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2,2-diamino-1-(30,31,32-trihydroxy-15,16-dimethoxy-13,22,26,28-tetraoxa-4-azanonacyclo[21.12.1.12,5.012,20.012,36.014,19.025,35.027,32.09,37]heptatriaconta-1(35),2,5,7,9(37),14(19),15,17,23(36),24-decaen-29-yl)ethoxy]-3-oxopropanoic acid
PubChem CID162872190
Molecular FormulaC39H41N3O13
Molecular Weight759.77 g/mol
Exact Mass759.26
IUPAC Name3-[2,2-diamino-1-(30,31,32-trihydroxy-15,16-dimethoxy-13,22,26,28-tetraoxa-4-azanonacyclo[21.12.1.12,5.012,20.012,36.014,19.025,35.027,32.09,37]heptatriaconta-1(35),2,5,7,9(37),14(19),15,17,23(36),24-decaen-29-yl)ethoxy]-3-oxopropanoic acid
SMILESCOc1ccc2c(c1OC)OC13CCc4cccc5[nH]cc(c45)-c4c5c(cc(c41)OCC23)OC1OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C1(O)CC5
InChIInChI=1S/C39H41N3O13/c1-49-22-7-6-17-20-15-51-24-12-23-18(9-10-38(48)35(47)30(46)33(54-37(38)52-23)34(36(40)41)53-26(45)13-25(43)44)28-19-14-42-21-5-3-4-16(27(19)21)8-11-39(20,29(24)28)55-31(17)32(22)50-2/h3-7,12,14,20,30,33-37,42,46-48H,8-11,13,15,40-41H2,1-2H3,(H,43,44)
InChIKeyFFUIXIPFJSWBGB-UHFFFAOYSA-N
XLogP1.70
TPSA247.50 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.77
LogP ≤ 51.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[2,2-diamino-1-(30,31,32-trihydroxy-15,16-dimethoxy-13,22,26,28-tetraoxa-4-azanonacyclo[21.12.1.12,5.012,20.012,36.014,19.025,35.027,32.09,37]heptatriaconta-1(35),2,5,7,9(37),14(19),15,17,23(36),24-decaen-29-yl)ethoxy]-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R)-8,9,10-trihydroxy-19,20-dimethoxy-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaen-7-yl]ethoxy]-3-oxopropanoic acid
CID 162931538
3-[(1R)-2,2-diamino-1-[(5R,7S,8S,9S,10R,16S,24R)-14-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-8,9,10-trihydroxy-19,20-dimethoxy-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaen-7-yl]ethoxy]-3-oxopropanoate
CID 163134454
3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3S,11R,27R)-9-(1H-indol-3-yl)-26-methoxy-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(24),5,7,9,13,15,17(26),21(25),22-nonaen-7-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid
CID 162834422
3-[(1R)-1-[(2S,3S,4S,5R,6R)-6-[(6aS,11aS)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid
CID 162870616
3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid
CID 162963161
3-[2,2-diamino-1-[7,8,9-trihydroxy-3-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-26-methoxy-19-phenyl-11,13,17,24,31-pentaoxaheptacyclo[16.13.1.02,16.04,14.07,12.025,30.029,32]dotriaconta-2(16),3,14,25,27,29-hexaen-20-yn-10-yl]ethoxy]-3-oxopropanoic acid
CID 163154500
3-[2,2-diamino-1-[3,4,5-trihydroxy-6-(6-hydroxy-9',10'-dimethoxyspiro[1,2,3a,7a-tetrahydroindene-3,6'-6a,11a-dihydro-[1]benzofuro[3,2-c]chromene]-3'-yl)oxyoxan-2-yl]ethoxy]-3-oxopropanoic acid
CID 162825918
3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R,25R)-25-benzyl-8,9,10-trihydroxy-19-(2-hydroxyethoxy)-20-methoxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene-11,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid
CID 162829138
3-[(1R)-2,2-diamino-1-[(3R,11R,12S,18S,20S,21S,22S,23R,25R,28R)-12-benzyl-21,22,23-trihydroxy-6-(2-hydroxyethoxy)-7-methoxy-28-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-4,13,17,19-tetraoxaheptacyclo[14.12.1.02,14.03,11.05,10.018,23.025,29]nonacosa-1,5(10),6,8,14,16(29)-hexaen-20-yl]ethoxy]-3-oxopropanoic acid
CID 162836008
3-[2,2-diamino-1-[6-[1-(6-amino-3-pyridinyl)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclopentane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid
CID 162905645
3-[2,2-diamino-1-[6-[9,10-dimethoxy-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid
CID 163098690
3-oxo-3-[[(1R,8R,16S,23S,24R,26R,27R)-23,26,27-trihydroxy-12,13-dimethoxy-2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yn-24-yl]methoxy]propanoic acid
CID 163053283

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-diamino-1-(30,31,32-trihydroxy-15,16-dimethoxy-13,22,26,28-tetraoxa-4-azanonacyclo[21.12.1.12,5.012,20.012,36.014,19.025,35.027,32.09,37]heptatriaconta-1(35),2,5,7,9(37),14(19),15,17,23(36),24-decaen-29-yl)ethoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[2,2-diamino-1-(30,31,32-trihydroxy-15,16-dimethoxy-13,22,26,28-tetraoxa-4-azanonacyclo[21.12.1.12,5.012,20.012,36.014,19.025,35.027,32.09,37]heptatriaconta-1(35),2,5,7,9(37),14(19),15,17,23(36),24-decaen-29-yl)ethoxy]-3-oxopropanoic acid (CID 162872190) is 3-[2,2-diamino-1-(30,31,32-trihydroxy-15,16-dimethoxy-13,22,26,28-tetraoxa-4-azanonacyclo[21.12.1.12,5.012,20.012,36.014,19.025,35.027,32.09,37]heptatriaconta-1(35),2,5,7,9(37),14(19),15,17,23(36),24-decaen-29-yl)ethoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2,2-diamino-1-(30,31,32-trihydroxy-15,16-dimethoxy-13,22,26,28-tetraoxa-4-azanonacyclo[21.12.1.12,5.012,20.012,36.014,19.025,35.027,32.09,37]heptatriaconta-1(35),2,5,7,9(37),14(19),15,17,23(36),24-decaen-29-yl)ethoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[2,2-diamino-1-(30,31,32-trihydroxy-15,16-dimethoxy-13,22,26,28-tetraoxa-4-azanonacyclo[21.12.1.12,5.012,20.012,36.014,19.025,35.027,32.09,37]heptatriaconta-1(35),2,5,7,9(37),14(19),15,17,23(36),24-decaen-29-yl)ethoxy]-3-oxopropanoic acid is COc1ccc2c(c1OC)OC13CCc4cccc5[nH]cc(c45)-c4c5c(cc(c41)OCC23)OC1OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C1(O)CC5.
What is the InChIKey of 3-[2,2-diamino-1-(30,31,32-trihydroxy-15,16-dimethoxy-13,22,26,28-tetraoxa-4-azanonacyclo[21.12.1.12,5.012,20.012,36.014,19.025,35.027,32.09,37]heptatriaconta-1(35),2,5,7,9(37),14(19),15,17,23(36),24-decaen-29-yl)ethoxy]-3-oxopropanoic acid?
The InChIKey is FFUIXIPFJSWBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O13/c1-49-22-7-6-17-20-15-51-24-12-23-18(9-10-38(48)35(47)30(46)33(54-37(38)52-23)34(36(40)41)53-26(45)13-25(43)44)28-19-14-42-21-5-3-4-16(27(19)21)8-11-39(20,29(24)28)55-31(17)32(22)50-2/h3-7,12,14,20,30,33-37,42,46-48H,8-11,13,15,40-41H2,1-2H3,(H,43,44).
What are the key properties of 3-[2,2-diamino-1-(30,31,32-trihydroxy-15,16-dimethoxy-13,22,26,28-tetraoxa-4-azanonacyclo[21.12.1.12,5.012,20.012,36.014,19.025,35.027,32.09,37]heptatriaconta-1(35),2,5,7,9(37),14(19),15,17,23(36),24-decaen-29-yl)ethoxy]-3-oxopropanoic acid?
3-[2,2-diamino-1-(30,31,32-trihydroxy-15,16-dimethoxy-13,22,26,28-tetraoxa-4-azanonacyclo[21.12.1.12,5.012,20.012,36.014,19.025,35.027,32.09,37]heptatriaconta-1(35),2,5,7,9(37),14(19),15,17,23(36),24-decaen-29-yl)ethoxy]-3-oxopropanoic acid has a molecular weight of 759.77 g/mol, XLogP of 1.70, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-diamino-1-(30,31,32-trihydroxy-15,16-dimethoxy-13,22,26,28-tetraoxa-4-azanonacyclo[21.12.1.12,5.012,20.012,36.014,19.025,35.027,32.09,37]heptatriaconta-1(35),2,5,7,9(37),14(19),15,17,23(36),24-decaen-29-yl)ethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162872190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).