[6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-naphthalen-2-yl-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate

C41H38N2O12 — CID 162828148

IUPAC[6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-naphthalen-2-yl-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate
SMILESCC(=O)Oc1cc(CO)c2c(c1-c1ccc3ccccc3c1)C(=O)c1cc(OC3OC(C)C(O)C(O)(O)C3O)c(Cc3cccc(C(N)N)c3)c(O)c1C2=O
InChIInChI=1S/C41H38N2O12/c1-18-37(49)41(51,52)38(50)40(53-18)55-28-16-27-32(34(46)26(28)13-20-6-5-9-24(12-20)39(42)43)36(48)31-25(17-44)15-29(54-19(2)45)30(33(31)35(27)47)23-11-10-21-7-3-4-8-22(21)14-23/h3-12,14-16,18,37-40,44,46,49-52H,13,17,42-43H2,1-2H3
InChIKeyHYGCANQQUOUYHQ-UHFFFAOYSA-N
MW750.76 g/mol
LogP2.44
Rot. Bonds8

About [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-naphthalen-2-yl-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate

[6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-naphthalen-2-yl-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate (PubChem CID 162828148) has the molecular formula C41H38N2O12 and a molecular weight of 750.76 g/mol. Its IUPAC name is [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-naphthalen-2-yl-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate.

Molecular Properties

Compound Name[6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-naphthalen-2-yl-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate
PubChem CID162828148
Molecular FormulaC41H38N2O12
Molecular Weight750.76 g/mol
Exact Mass750.24
IUPAC Name[6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-naphthalen-2-yl-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate
SMILESCC(=O)Oc1cc(CO)c2c(c1-c1ccc3ccccc3c1)C(=O)c1cc(OC3OC(C)C(O)C(O)(O)C3O)c(Cc3cccc(C(N)N)c3)c(O)c1C2=O
InChIInChI=1S/C41H38N2O12/c1-18-37(49)41(51,52)38(50)40(53-18)55-28-16-27-32(34(46)26(28)13-20-6-5-9-24(12-20)39(42)43)36(48)31-25(17-44)15-29(54-19(2)45)30(33(31)35(27)47)23-11-10-21-7-3-4-8-22(21)14-23/h3-12,14-16,18,37-40,44,46,49-52H,13,17,42-43H2,1-2H3
InChIKeyHYGCANQQUOUYHQ-UHFFFAOYSA-N
XLogP2.44
TPSA252.32 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.76
LogP ≤ 52.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-naphthalen-2-yl-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate?
The IUPAC name of [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-naphthalen-2-yl-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate (CID 162828148) is [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-naphthalen-2-yl-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate.
What is the SMILES notation for [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-naphthalen-2-yl-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate?
The canonical SMILES for [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-naphthalen-2-yl-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate is CC(=O)Oc1cc(CO)c2c(c1-c1ccc3ccccc3c1)C(=O)c1cc(OC3OC(C)C(O)C(O)(O)C3O)c(Cc3cccc(C(N)N)c3)c(O)c1C2=O.
What is the InChIKey of [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-naphthalen-2-yl-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate?
The InChIKey is HYGCANQQUOUYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N2O12/c1-18-37(49)41(51,52)38(50)40(53-18)55-28-16-27-32(34(46)26(28)13-20-6-5-9-24(12-20)39(42)43)36(48)31-25(17-44)15-29(54-19(2)45)30(33(31)35(27)47)23-11-10-21-7-3-4-8-22(21)14-23/h3-12,14-16,18,37-40,44,46,49-52H,13,17,42-43H2,1-2H3.
What are the key properties of [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-naphthalen-2-yl-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate?
[6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-naphthalen-2-yl-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate has a molecular weight of 750.76 g/mol, XLogP of 2.44, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-naphthalen-2-yl-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate is sourced from PubChem (CID 162828148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).