(2S)-3-hydroxy-2-methyl-2-[[1,7,12,14-tetrahydroxy-11-methoxy-13-oxo-3-(2-oxopropyl)-5,6-dihydronaphtho[1,2-b]xanthene-2-carbonyl]amino]propanoic acid

C30H27NO12 — CID 122177427

IUPAC(2S)-3-hydroxy-2-methyl-2-[[1,7,12,14-tetrahydroxy-11-methoxy-13-oxo-3-(2-oxopropyl)-5,6-dihydronaphtho[1,2-b]xanthene-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc2oc3c(O)c4c(c(O)c3c(=O)c2c1O)-c1c(cc(CC(C)=O)c(C(=O)N[C@@](C)(CO)C(=O)O)c1O)CC4
InChIInChI=1S/C30H27NO12/c1-11(33)8-13-9-12-4-5-14-19(17(12)24(36)18(13)28(39)31-30(2,10-32)29(40)41)25(37)21-26(38)20-15(43-27(21)22(14)34)6-7-16(42-3)23(20)35/h6-7,9,32,34-37H,4-5,8,10H2,1-3H3,(H,31,39)(H,40,41)/t30-/m0/s1
InChIKeyCIRUKWHIGGSERO-PMERELPUSA-N
MW593.54 g/mol
LogP2.24
Rot. Bonds7

About (2S)-3-hydroxy-2-methyl-2-[[1,7,12,14-tetrahydroxy-11-methoxy-13-oxo-3-(2-oxopropyl)-5,6-dihydronaphtho[1,2-b]xanthene-2-carbonyl]amino]propanoic acid

(2S)-3-hydroxy-2-methyl-2-[[1,7,12,14-tetrahydroxy-11-methoxy-13-oxo-3-(2-oxopropyl)-5,6-dihydronaphtho[1,2-b]xanthene-2-carbonyl]amino]propanoic acid (PubChem CID 122177427) has the molecular formula C30H27NO12 and a molecular weight of 593.54 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-methyl-2-[[1,7,12,14-tetrahydroxy-11-methoxy-13-oxo-3-(2-oxopropyl)-5,6-dihydronaphtho[1,2-b]xanthene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-methyl-2-[[1,7,12,14-tetrahydroxy-11-methoxy-13-oxo-3-(2-oxopropyl)-5,6-dihydronaphtho[1,2-b]xanthene-2-carbonyl]amino]propanoic acid
PubChem CID122177427
Molecular FormulaC30H27NO12
Molecular Weight593.54 g/mol
Exact Mass593.15
IUPAC Name(2S)-3-hydroxy-2-methyl-2-[[1,7,12,14-tetrahydroxy-11-methoxy-13-oxo-3-(2-oxopropyl)-5,6-dihydronaphtho[1,2-b]xanthene-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc2oc3c(O)c4c(c(O)c3c(=O)c2c1O)-c1c(cc(CC(C)=O)c(C(=O)N[C@@](C)(CO)C(=O)O)c1O)CC4
InChIInChI=1S/C30H27NO12/c1-11(33)8-13-9-12-4-5-14-19(17(12)24(36)18(13)28(39)31-30(2,10-32)29(40)41)25(37)21-26(38)20-15(43-27(21)22(14)34)6-7-16(42-3)23(20)35/h6-7,9,32,34-37H,4-5,8,10H2,1-3H3,(H,31,39)(H,40,41)/t30-/m0/s1
InChIKeyCIRUKWHIGGSERO-PMERELPUSA-N
XLogP2.24
TPSA224.06 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500593.54
LogP ≤ 52.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-methyl-2-[[1,7,12,14-tetrahydroxy-11-methoxy-13-oxo-3-(2-oxopropyl)-5,6-dihydronaphtho[1,2-b]xanthene-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-methyl-2-[[1,7,12,14-tetrahydroxy-11-methoxy-13-oxo-3-(2-oxopropyl)-5,6-dihydronaphtho[1,2-b]xanthene-2-carbonyl]amino]propanoic acid (CID 122177427) is (2S)-3-hydroxy-2-methyl-2-[[1,7,12,14-tetrahydroxy-11-methoxy-13-oxo-3-(2-oxopropyl)-5,6-dihydronaphtho[1,2-b]xanthene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-methyl-2-[[1,7,12,14-tetrahydroxy-11-methoxy-13-oxo-3-(2-oxopropyl)-5,6-dihydronaphtho[1,2-b]xanthene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-methyl-2-[[1,7,12,14-tetrahydroxy-11-methoxy-13-oxo-3-(2-oxopropyl)-5,6-dihydronaphtho[1,2-b]xanthene-2-carbonyl]amino]propanoic acid is COc1ccc2oc3c(O)c4c(c(O)c3c(=O)c2c1O)-c1c(cc(CC(C)=O)c(C(=O)N[C@@](C)(CO)C(=O)O)c1O)CC4.
What is the InChIKey of (2S)-3-hydroxy-2-methyl-2-[[1,7,12,14-tetrahydroxy-11-methoxy-13-oxo-3-(2-oxopropyl)-5,6-dihydronaphtho[1,2-b]xanthene-2-carbonyl]amino]propanoic acid?
The InChIKey is CIRUKWHIGGSERO-PMERELPUSA-N. The full InChI is InChI=1S/C30H27NO12/c1-11(33)8-13-9-12-4-5-14-19(17(12)24(36)18(13)28(39)31-30(2,10-32)29(40)41)25(37)21-26(38)20-15(43-27(21)22(14)34)6-7-16(42-3)23(20)35/h6-7,9,32,34-37H,4-5,8,10H2,1-3H3,(H,31,39)(H,40,41)/t30-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-methyl-2-[[1,7,12,14-tetrahydroxy-11-methoxy-13-oxo-3-(2-oxopropyl)-5,6-dihydronaphtho[1,2-b]xanthene-2-carbonyl]amino]propanoic acid?
(2S)-3-hydroxy-2-methyl-2-[[1,7,12,14-tetrahydroxy-11-methoxy-13-oxo-3-(2-oxopropyl)-5,6-dihydronaphtho[1,2-b]xanthene-2-carbonyl]amino]propanoic acid has a molecular weight of 593.54 g/mol, XLogP of 2.24, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-methyl-2-[[1,7,12,14-tetrahydroxy-11-methoxy-13-oxo-3-(2-oxopropyl)-5,6-dihydronaphtho[1,2-b]xanthene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122177427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).