CID 158150328

C71H88B2N3NaO20 — CID 158150328

IUPAC—
SMILESCCC.CCO.COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C.COc1ccc2c(c1OC)CO[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C.COc1ccc2c(c1OC)CO[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C.[B].[B].[H-].[Na+]
InChIInChI=1S/C22H23NO7.2C22H25NO6.C3H8.C2H6O.2B.Na.H/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18;2*1-23-8-7-12-9-16-21(29-11-28-16)22(26-4)17(12)18(23)20-13-5-6-15(24-2)19(25-3)14(13)10-27-20;1-3-2;1-2-3;;;;/h5-6,9,17-18H,7-8,10H2,1-4H3;2*5-6,9,18,20H,7-8,10-11H2,1-4H3;3H2,1-2H3;3H,2H2,1H3;;;;/q;;;;;;;+1;-1/t17-,18+;2*18-,20+;;;;;;/m111....../s1
InChIKeyVHRZPXBUHGWPNM-DCMHGRIMSA-N
MW1348.10 g/mol
LogP7.13
Rot. Bonds12

About CID 158150328

CID 158150328 (PubChem CID 158150328) has the molecular formula C71H88B2N3NaO20 and a molecular weight of 1348.10 g/mol.

Molecular Properties

Compound NameCID 158150328
PubChem CID158150328
Molecular FormulaC71H88B2N3NaO20
Molecular Weight1348.10 g/mol
Exact Mass1347.60
IUPAC Name—
SMILESCCC.CCO.COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C.COc1ccc2c(c1OC)CO[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C.COc1ccc2c(c1OC)CO[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C.[B].[B].[H-].[Na+]
InChIInChI=1S/C22H23NO7.2C22H25NO6.C3H8.C2H6O.2B.Na.H/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18;2*1-23-8-7-12-9-16-21(29-11-28-16)22(26-4)17(12)18(23)20-13-5-6-15(24-2)19(25-3)14(13)10-27-20;1-3-2;1-2-3;;;;/h5-6,9,17-18H,7-8,10H2,1-4H3;2*5-6,9,18,20H,7-8,10-11H2,1-4H3;3H2,1-2H3;3H,2H2,1H3;;;;/q;;;;;;;+1;-1/t17-,18+;2*18-,20+;;;;;;/m111....../s1
InChIKeyVHRZPXBUHGWPNM-DCMHGRIMSA-N
XLogP7.13
TPSA213.16 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001348.10
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Related Compounds

CID 158899078
CID 158899078
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one;hydrobromide
CID 175174260
6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;hydron;chloride
CID 657273
acetic acid;(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 174998224
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one;methylsulfinylmethane
CID 67557063
[(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-ethylcarbamate
CID 71491541
(3R)-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-7-methyl-3H-2-benzofuran-1-one
CID 59991422
6-hydroxy-7-methoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
CID 18728260
(3S)-7-[(3,4-dimethoxyphenyl)methoxy]-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 11466969
[(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-benzylcarbamate
CID 71491496
7-(3,5-difluorophenyl)-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 91617359
(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-N-pentyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
CID 71506456

Frequently Asked Questions

What is the IUPAC name of CID 158150328?
The IUPAC name of CID 158150328 (CID 158150328) is not available.
What is the SMILES notation for CID 158150328?
The canonical SMILES for CID 158150328 is CCC.CCO.COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C.COc1ccc2c(c1OC)CO[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C.COc1ccc2c(c1OC)CO[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C.[B].[B].[H-].[Na+].
What is the InChIKey of CID 158150328?
The InChIKey is VHRZPXBUHGWPNM-DCMHGRIMSA-N. The full InChI is InChI=1S/C22H23NO7.2C22H25NO6.C3H8.C2H6O.2B.Na.H/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18;2*1-23-8-7-12-9-16-21(29-11-28-16)22(26-4)17(12)18(23)20-13-5-6-15(24-2)19(25-3)14(13)10-27-20;1-3-2;1-2-3;;;;/h5-6,9,17-18H,7-8,10H2,1-4H3;2*5-6,9,18,20H,7-8,10-11H2,1-4H3;3H2,1-2H3;3H,2H2,1H3;;;;/q;;;;;;;+1;-1/t17-,18+;2*18-,20+;;;;;;/m111....../s1.
What are the key properties of CID 158150328?
CID 158150328 has a molecular weight of 1348.10 g/mol, XLogP of 7.13, 12 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158150328 is sourced from PubChem (CID 158150328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).