9-acetyl-4-amino-6,9,11-trihydroxy-7-[(10-methoxy-6-methyl-5,8,12-trioxa-1-azatricyclo[7.5.0.02,7]tetradecan-4-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione

C32H36N2O11 — CID 145076370

IUPAC9-acetyl-4-amino-6,9,11-trihydroxy-7-[(10-methoxy-6-methyl-5,8,12-trioxa-1-azatricyclo[7.5.0.02,7]tetradecan-4-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOC1COCCN2C3CC(OC4CC(O)(C(C)=O)Cc5c(O)c6c(c(O)c54)C(=O)c4c(N)cccc4C6=O)OC(C)C3OC12
InChIInChI=1S/C32H36N2O11/c1-13-30-18(34-7-8-42-12-20(41-3)31(34)45-30)9-21(43-13)44-19-11-32(40,14(2)35)10-16-23(19)29(39)25-24(27(16)37)26(36)15-5-4-6-17(33)22(15)28(25)38/h4-6,13,18-21,30-31,37,39-40H,7-12,33H2,1-3H3
InChIKeyPADRCJDZUGUFEP-UHFFFAOYSA-N
MW624.64 g/mol
LogP1.36
Rot. Bonds4

About 9-acetyl-4-amino-6,9,11-trihydroxy-7-[(10-methoxy-6-methyl-5,8,12-trioxa-1-azatricyclo[7.5.0.02,7]tetradecan-4-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione

9-acetyl-4-amino-6,9,11-trihydroxy-7-[(10-methoxy-6-methyl-5,8,12-trioxa-1-azatricyclo[7.5.0.02,7]tetradecan-4-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 145076370) has the molecular formula C32H36N2O11 and a molecular weight of 624.64 g/mol. Its IUPAC name is 9-acetyl-4-amino-6,9,11-trihydroxy-7-[(10-methoxy-6-methyl-5,8,12-trioxa-1-azatricyclo[7.5.0.02,7]tetradecan-4-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name9-acetyl-4-amino-6,9,11-trihydroxy-7-[(10-methoxy-6-methyl-5,8,12-trioxa-1-azatricyclo[7.5.0.02,7]tetradecan-4-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID145076370
Molecular FormulaC32H36N2O11
Molecular Weight624.64 g/mol
Exact Mass624.23
IUPAC Name9-acetyl-4-amino-6,9,11-trihydroxy-7-[(10-methoxy-6-methyl-5,8,12-trioxa-1-azatricyclo[7.5.0.02,7]tetradecan-4-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOC1COCCN2C3CC(OC4CC(O)(C(C)=O)Cc5c(O)c6c(c(O)c54)C(=O)c4c(N)cccc4C6=O)OC(C)C3OC12
InChIInChI=1S/C32H36N2O11/c1-13-30-18(34-7-8-42-12-20(41-3)31(34)45-30)9-21(43-13)44-19-11-32(40,14(2)35)10-16-23(19)29(39)25-24(27(16)37)26(36)15-5-4-6-17(33)22(15)28(25)38/h4-6,13,18-21,30-31,37,39-40H,7-12,33H2,1-3H3
InChIKeyPADRCJDZUGUFEP-UHFFFAOYSA-N
XLogP1.36
TPSA187.31 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.64
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-acetyl-4-amino-6,9,11-trihydroxy-7-[(10-methoxy-6-methyl-5,8,12-trioxa-1-azatricyclo[7.5.0.02,7]tetradecan-4-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of 9-acetyl-4-amino-6,9,11-trihydroxy-7-[(10-methoxy-6-methyl-5,8,12-trioxa-1-azatricyclo[7.5.0.02,7]tetradecan-4-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione (CID 145076370) is 9-acetyl-4-amino-6,9,11-trihydroxy-7-[(10-methoxy-6-methyl-5,8,12-trioxa-1-azatricyclo[7.5.0.02,7]tetradecan-4-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for 9-acetyl-4-amino-6,9,11-trihydroxy-7-[(10-methoxy-6-methyl-5,8,12-trioxa-1-azatricyclo[7.5.0.02,7]tetradecan-4-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for 9-acetyl-4-amino-6,9,11-trihydroxy-7-[(10-methoxy-6-methyl-5,8,12-trioxa-1-azatricyclo[7.5.0.02,7]tetradecan-4-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione is COC1COCCN2C3CC(OC4CC(O)(C(C)=O)Cc5c(O)c6c(c(O)c54)C(=O)c4c(N)cccc4C6=O)OC(C)C3OC12.
What is the InChIKey of 9-acetyl-4-amino-6,9,11-trihydroxy-7-[(10-methoxy-6-methyl-5,8,12-trioxa-1-azatricyclo[7.5.0.02,7]tetradecan-4-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is PADRCJDZUGUFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O11/c1-13-30-18(34-7-8-42-12-20(41-3)31(34)45-30)9-21(43-13)44-19-11-32(40,14(2)35)10-16-23(19)29(39)25-24(27(16)37)26(36)15-5-4-6-17(33)22(15)28(25)38/h4-6,13,18-21,30-31,37,39-40H,7-12,33H2,1-3H3.
What are the key properties of 9-acetyl-4-amino-6,9,11-trihydroxy-7-[(10-methoxy-6-methyl-5,8,12-trioxa-1-azatricyclo[7.5.0.02,7]tetradecan-4-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione?
9-acetyl-4-amino-6,9,11-trihydroxy-7-[(10-methoxy-6-methyl-5,8,12-trioxa-1-azatricyclo[7.5.0.02,7]tetradecan-4-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 624.64 g/mol, XLogP of 1.36, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-4-amino-6,9,11-trihydroxy-7-[(10-methoxy-6-methyl-5,8,12-trioxa-1-azatricyclo[7.5.0.02,7]tetradecan-4-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 145076370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).