4-[[(3R,4R,6R)-3-hydroxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]oxy]-4-oxobutanoic acid

C30H23N3O8 — CID 155815173

IUPAC4-[[(3R,4R,6R)-3-hydroxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]oxy]-4-oxobutanoic acid
SMILESCC12O[C@H](C[C@@H](OC(=O)CCC(=O)O)[C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIInChI=1S/C30H23N3O8/c1-30-27(37)17(40-20(36)11-10-19(34)35)12-18(41-30)32-15-8-4-2-6-13(15)21-23-24(29(39)31-28(23)38)22-14-7-3-5-9-16(14)33(30)26(22)25(21)32/h2-9,17-18,27,37H,10-12H2,1H3,(H,34,35)(H,31,38,39)/t17-,18-,27-,30?/m1/s1
InChIKeyFTXDUBGTSHBHQN-QDHRRFRGSA-N
MW553.53 g/mol
LogP3.53
Rot. Bonds4

About 4-[[(3R,4R,6R)-3-hydroxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]oxy]-4-oxobutanoic acid

4-[[(3R,4R,6R)-3-hydroxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]oxy]-4-oxobutanoic acid (PubChem CID 155815173) has the molecular formula C30H23N3O8 and a molecular weight of 553.53 g/mol. Its IUPAC name is 4-[[(3R,4R,6R)-3-hydroxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3R,4R,6R)-3-hydroxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]oxy]-4-oxobutanoic acid
PubChem CID155815173
Molecular FormulaC30H23N3O8
Molecular Weight553.53 g/mol
Exact Mass553.15
IUPAC Name4-[[(3R,4R,6R)-3-hydroxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]oxy]-4-oxobutanoic acid
SMILESCC12O[C@H](C[C@@H](OC(=O)CCC(=O)O)[C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIInChI=1S/C30H23N3O8/c1-30-27(37)17(40-20(36)11-10-19(34)35)12-18(41-30)32-15-8-4-2-6-13(15)21-23-24(29(39)31-28(23)38)22-14-7-3-5-9-16(14)33(30)26(22)25(21)32/h2-9,17-18,27,37H,10-12H2,1H3,(H,34,35)(H,31,38,39)/t17-,18-,27-,30?/m1/s1
InChIKeyFTXDUBGTSHBHQN-QDHRRFRGSA-N
XLogP3.53
TPSA149.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.53
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[(3R,4R,6R)-3-hydroxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]oxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R,6R)-3-hydroxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3R,4R,6R)-3-hydroxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]oxy]-4-oxobutanoic acid (CID 155815173) is 4-[[(3R,4R,6R)-3-hydroxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3R,4R,6R)-3-hydroxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3R,4R,6R)-3-hydroxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]oxy]-4-oxobutanoic acid is CC12O[C@H](C[C@@H](OC(=O)CCC(=O)O)[C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O.
What is the InChIKey of 4-[[(3R,4R,6R)-3-hydroxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]oxy]-4-oxobutanoic acid?
The InChIKey is FTXDUBGTSHBHQN-QDHRRFRGSA-N. The full InChI is InChI=1S/C30H23N3O8/c1-30-27(37)17(40-20(36)11-10-19(34)35)12-18(41-30)32-15-8-4-2-6-13(15)21-23-24(29(39)31-28(23)38)22-14-7-3-5-9-16(14)33(30)26(22)25(21)32/h2-9,17-18,27,37H,10-12H2,1H3,(H,34,35)(H,31,38,39)/t17-,18-,27-,30?/m1/s1.
What are the key properties of 4-[[(3R,4R,6R)-3-hydroxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]oxy]-4-oxobutanoic acid?
4-[[(3R,4R,6R)-3-hydroxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]oxy]-4-oxobutanoic acid has a molecular weight of 553.53 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4R,6R)-3-hydroxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 155815173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).