(2S)-4-[[(1S,5R,13R,17R)-17-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid

C31H36N2O14 — CID 129183867

IUPAC(2S)-4-[[(1S,5R,13R,17R)-17-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](O)C(=O)N[C@@H](CC(=O)OC1=CC[C@@]2(OC(=O)C[C@H](NC(=O)[C@H](C)O)C(=O)O)[C@@H]3CCC[C@@]24c2c(ccc(O)c2O[C@@H]14)C3)C(=O)O
InChIInChI=1S/C31H36N2O14/c1-13(34)26(39)32-17(28(41)42)11-21(37)45-20-7-9-31(47-22(38)12-18(29(43)44)33-27(40)14(2)35)16-4-3-8-30(31)23-15(10-16)5-6-19(36)24(23)46-25(20)30/h5-7,13-14,16-18,25,34-36H,3-4,8-12H2,1-2H3,(H,32,39)(H,33,40)(H,41,42)(H,43,44)/t13-,14-,16+,17-,18-,25-,30-,31+/m0/s1
InChIKeyLRXMUQJQGCPFBB-WELSOGSYSA-N
MW660.63 g/mol
LogP-0.46
Rot. Bonds12

About (2S)-4-[[(1S,5R,13R,17R)-17-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid

(2S)-4-[[(1S,5R,13R,17R)-17-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 129183867) has the molecular formula C31H36N2O14 and a molecular weight of 660.63 g/mol. Its IUPAC name is (2S)-4-[[(1S,5R,13R,17R)-17-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(1S,5R,13R,17R)-17-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid
PubChem CID129183867
Molecular FormulaC31H36N2O14
Molecular Weight660.63 g/mol
Exact Mass660.22
IUPAC Name(2S)-4-[[(1S,5R,13R,17R)-17-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](O)C(=O)N[C@@H](CC(=O)OC1=CC[C@@]2(OC(=O)C[C@H](NC(=O)[C@H](C)O)C(=O)O)[C@@H]3CCC[C@@]24c2c(ccc(O)c2O[C@@H]14)C3)C(=O)O
InChIInChI=1S/C31H36N2O14/c1-13(34)26(39)32-17(28(41)42)11-21(37)45-20-7-9-31(47-22(38)12-18(29(43)44)33-27(40)14(2)35)16-4-3-8-30(31)23-15(10-16)5-6-19(36)24(23)46-25(20)30/h5-7,13-14,16-18,25,34-36H,3-4,8-12H2,1-2H3,(H,32,39)(H,33,40)(H,41,42)(H,43,44)/t13-,14-,16+,17-,18-,25-,30-,31+/m0/s1
InChIKeyLRXMUQJQGCPFBB-WELSOGSYSA-N
XLogP-0.46
TPSA255.32 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.63
LogP ≤ 5-0.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (2S)-4-[[(1S,5R,13R,17R)-17-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 122670781
[(1R,5S,13S,17S)-17-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate
CID 129211455
(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 122682218
(2S)-2-[[(2S)-2-acetyloxypropanoyl]amino]-4-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoic acid;methane
CID 159172541
[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate
CID 129184802
(2S)-2-amino-4-[(2S)-1-[[(1S,2S,6R,14R)-9-hydroxy-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid
CID 122681206
(3S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a-[3-[[(2S)-3-carboxy-2-hydroxypropanoyl]amino]propanoyloxy]-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;methane
CID 160561036
(2R)-2-[(2S)-2-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid
CID 129184884
(2S)-2-amino-4-[(2S)-1-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid
CID 129184277
[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]propanoate
CID 129211451
[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] acetate
CID 129183468
(3S)-3-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid
CID 129211391

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(1S,5R,13R,17R)-17-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[[(1S,5R,13R,17R)-17-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid (CID 129183867) is (2S)-4-[[(1S,5R,13R,17R)-17-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[[(1S,5R,13R,17R)-17-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[[(1S,5R,13R,17R)-17-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid is C[C@H](O)C(=O)N[C@@H](CC(=O)OC1=CC[C@@]2(OC(=O)C[C@H](NC(=O)[C@H](C)O)C(=O)O)[C@@H]3CCC[C@@]24c2c(ccc(O)c2O[C@@H]14)C3)C(=O)O.
What is the InChIKey of (2S)-4-[[(1S,5R,13R,17R)-17-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid?
The InChIKey is LRXMUQJQGCPFBB-WELSOGSYSA-N. The full InChI is InChI=1S/C31H36N2O14/c1-13(34)26(39)32-17(28(41)42)11-21(37)45-20-7-9-31(47-22(38)12-18(29(43)44)33-27(40)14(2)35)16-4-3-8-30(31)23-15(10-16)5-6-19(36)24(23)46-25(20)30/h5-7,13-14,16-18,25,34-36H,3-4,8-12H2,1-2H3,(H,32,39)(H,33,40)(H,41,42)(H,43,44)/t13-,14-,16+,17-,18-,25-,30-,31+/m0/s1.
What are the key properties of (2S)-4-[[(1S,5R,13R,17R)-17-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid?
(2S)-4-[[(1S,5R,13R,17R)-17-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 660.63 g/mol, XLogP of -0.46, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(1S,5R,13R,17R)-17-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 129183867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).