[(2R)-1-[3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate

C37H34O11 — CID 10908455

IUPAC[(2R)-1-[3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate
SMILESCOc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c(C[C@@H](C)O)c(c(c1C[C@@H](C)OC(=O)c1ccccc1)c23)c54
InChIInChI=1S/C37H34O11/c1-16(38)12-19-25-26-20(13-17(2)48-37(43)18-10-8-7-9-11-18)36(47-6)34(42)28-22(40)15-24(45-4)30(32(26)28)29-23(44-3)14-21(39)27(31(25)29)33(41)35(19)46-5/h7-11,14-17,38,41-42H,12-13H2,1-6H3/t16-,17-/m1/s1
InChIKeyZZTKVBAAURVMGM-IAGOWNOFSA-N
MW654.67 g/mol
LogP5.05
Rot. Bonds10

About [(2R)-1-[3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate

[(2R)-1-[3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate (PubChem CID 10908455) has the molecular formula C37H34O11 and a molecular weight of 654.67 g/mol. Its IUPAC name is [(2R)-1-[3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R)-1-[3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate
PubChem CID10908455
Molecular FormulaC37H34O11
Molecular Weight654.67 g/mol
Exact Mass654.21
IUPAC Name[(2R)-1-[3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate
SMILESCOc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c(C[C@@H](C)O)c(c(c1C[C@@H](C)OC(=O)c1ccccc1)c23)c54
InChIInChI=1S/C37H34O11/c1-16(38)12-19-25-26-20(13-17(2)48-37(43)18-10-8-7-9-11-18)36(47-6)34(42)28-22(40)15-24(45-4)30(32(26)28)29-23(44-3)14-21(39)27(31(25)29)33(41)35(19)46-5/h7-11,14-17,38,41-42H,12-13H2,1-6H3/t16-,17-/m1/s1
InChIKeyZZTKVBAAURVMGM-IAGOWNOFSA-N
XLogP5.05
TPSA158.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.67
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 174908921
12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-7,19-dioxohexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-13-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate?
The IUPAC name of [(2R)-1-[3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate (CID 10908455) is [(2R)-1-[3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate.
What is the SMILES notation for [(2R)-1-[3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate?
The canonical SMILES for [(2R)-1-[3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate is COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c(C[C@@H](C)O)c(c(c1C[C@@H](C)OC(=O)c1ccccc1)c23)c54.
What is the InChIKey of [(2R)-1-[3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate?
The InChIKey is ZZTKVBAAURVMGM-IAGOWNOFSA-N. The full InChI is InChI=1S/C37H34O11/c1-16(38)12-19-25-26-20(13-17(2)48-37(43)18-10-8-7-9-11-18)36(47-6)34(42)28-22(40)15-24(45-4)30(32(26)28)29-23(44-3)14-21(39)27(31(25)29)33(41)35(19)46-5/h7-11,14-17,38,41-42H,12-13H2,1-6H3/t16-,17-/m1/s1.
What are the key properties of [(2R)-1-[3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate?
[(2R)-1-[3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate has a molecular weight of 654.67 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate is sourced from PubChem (CID 10908455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).