3',6'-bis(diethylamino)-2-[2-[2-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]ethylamino]ethyl]spiro[isoindole-3,9'-xanthene]-1-one

C73H106N4O36 — CID 177455886

IUPAC3',6'-bis(diethylamino)-2-[2-[2-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]ethylamino]ethyl]spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCNCCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
InChIInChI=1S/C73H106N4O36/c1-5-75(6-2)29-13-15-33-36(21-29)99-37-22-30(76(7-3)8-4)14-16-34(37)73(33)32-12-10-9-11-31(32)65(98)77(73)20-19-74-18-17-35-58-44(84)51(91)66(100-35)108-59-38(23-78)102-68(53(93)46(59)86)110-61-40(25-80)104-70(55(95)48(61)88)112-63-42(27-82)106-72(57(97)50(63)90)113-64-43(28-83)105-71(56(96)49(64)89)111-62-41(26-81)103-69(54(94)47(62)87)109-60-39(24-79)101-67(107-58)52(92)45(60)85/h9-16,21-22,35,38-64,66-72,74,78-97H,5-8,17-20,23-28H2,1-4H3
InChIKeyKHEOGXILEPSMBN-UHFFFAOYSA-N
MW1615.64 g/mol
LogP-9.00
Rot. Bonds18

About 3',6'-bis(diethylamino)-2-[2-[2-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]ethylamino]ethyl]spiro[isoindole-3,9'-xanthene]-1-one

3',6'-bis(diethylamino)-2-[2-[2-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]ethylamino]ethyl]spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 177455886) has the molecular formula C73H106N4O36 and a molecular weight of 1615.64 g/mol. Its IUPAC name is 3',6'-bis(diethylamino)-2-[2-[2-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]ethylamino]ethyl]spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis(diethylamino)-2-[2-[2-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]ethylamino]ethyl]spiro[isoindole-3,9'-xanthene]-1-one
PubChem CID177455886
Molecular FormulaC73H106N4O36
Molecular Weight1615.64 g/mol
Exact Mass1614.66
IUPAC Name3',6'-bis(diethylamino)-2-[2-[2-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]ethylamino]ethyl]spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCNCCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
InChIInChI=1S/C73H106N4O36/c1-5-75(6-2)29-13-15-33-36(21-29)99-37-22-30(76(7-3)8-4)14-16-34(37)73(33)32-12-10-9-11-31(32)65(98)77(73)20-19-74-18-17-35-58-44(84)51(91)66(100-35)108-59-38(23-78)102-68(53(93)46(59)86)110-61-40(25-80)104-70(55(95)48(61)88)112-63-42(27-82)106-72(57(97)50(63)90)113-64-43(28-83)105-71(56(96)49(64)89)111-62-41(26-81)103-69(54(94)47(62)87)109-60-39(24-79)101-67(107-58)52(92)45(60)85/h9-16,21-22,35,38-64,66-72,74,78-97H,5-8,17-20,23-28H2,1-4H3
InChIKeyKHEOGXILEPSMBN-UHFFFAOYSA-N
XLogP-9.00
TPSA581.87 Ų
H-Bond Donors21
H-Bond Acceptors39
Rotatable Bonds18
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001615.64
LogP ≤ 5-9.00
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3',6'-bis(diethylamino)-2-[2-[2-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]ethylamino]ethyl]spiro[isoindole-3,9'-xanthene]-1-one with MolForge

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Related Compounds

3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one
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CID 101429831
2-[2-(2-aminoethyldisulfanyl)ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 147723557
2-[2-[bis(prop-2-ynyl)amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 102193560
3',6'-bis(diethylamino)-2-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]spiro[isoindole-3,9'-xanthene]-1-one
CID 123902091
4-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]benzenesulfonamide
CID 53386868
2-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 71813135
3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide
CID 146670380
2-(aminomethylamino)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 123213464
N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide
CID 25069362
2-[5-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1,3-dioxoisoindol-2-yl]acetic acid
CID 101435283
N'-(diaminomethyl)-3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-carboximidamide
CID 154033394

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(diethylamino)-2-[2-[2-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]ethylamino]ethyl]spiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis(diethylamino)-2-[2-[2-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]ethylamino]ethyl]spiro[isoindole-3,9'-xanthene]-1-one (CID 177455886) is 3',6'-bis(diethylamino)-2-[2-[2-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]ethylamino]ethyl]spiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis(diethylamino)-2-[2-[2-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]ethylamino]ethyl]spiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis(diethylamino)-2-[2-[2-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]ethylamino]ethyl]spiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCNCCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.
What is the InChIKey of 3',6'-bis(diethylamino)-2-[2-[2-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]ethylamino]ethyl]spiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is KHEOGXILEPSMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H106N4O36/c1-5-75(6-2)29-13-15-33-36(21-29)99-37-22-30(76(7-3)8-4)14-16-34(37)73(33)32-12-10-9-11-31(32)65(98)77(73)20-19-74-18-17-35-58-44(84)51(91)66(100-35)108-59-38(23-78)102-68(53(93)46(59)86)110-61-40(25-80)104-70(55(95)48(61)88)112-63-42(27-82)106-72(57(97)50(63)90)113-64-43(28-83)105-71(56(96)49(64)89)111-62-41(26-81)103-69(54(94)47(62)87)109-60-39(24-79)101-67(107-58)52(92)45(60)85/h9-16,21-22,35,38-64,66-72,74,78-97H,5-8,17-20,23-28H2,1-4H3.
What are the key properties of 3',6'-bis(diethylamino)-2-[2-[2-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]ethylamino]ethyl]spiro[isoindole-3,9'-xanthene]-1-one?
3',6'-bis(diethylamino)-2-[2-[2-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]ethylamino]ethyl]spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 1615.64 g/mol, XLogP of -9.00, 18 rotatable bonds, 21 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(diethylamino)-2-[2-[2-[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]ethylamino]ethyl]spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 177455886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).