2-[8,15-dihydroxy-13-(2-hydroxyethyl)-4-[1-hydroxy-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-8-[2-(methylamino)ethyl]-14-tetracyclo[8.3.1.14,7.01,7]pentadec-11-enylidene]propanal

C49H70N2O7 — CID 162824112

IUPAC2-[8,15-dihydroxy-13-(2-hydroxyethyl)-4-[1-hydroxy-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-8-[2-(methylamino)ethyl]-14-tetracyclo[8.3.1.14,7.01,7]pentadec-11-enylidene]propanal
SMILESC=C(C=CC=C(CO)C12CCC34C(=C(C)C=O)C(C=CC3CCO)CC(O)(CCNC)C4(CC1)C2O)C1CC=C(C)C(O)NC(C)(CCOC)Cc2cccc(c2)C1
InChIInChI=1S/C49H70N2O7/c1-33(38-14-13-34(2)43(55)51-45(4,23-26-58-6)29-37-11-8-10-36(27-37)28-38)9-7-12-41(32-54)46-18-20-48-40(17-25-52)16-15-39(42(48)35(3)31-53)30-47(57,22-24-50-5)49(48,21-19-46)44(46)56/h7-13,15-16,27,31,38-40,43-44,50-52,54-57H,1,14,17-26,28-30,32H2,2-6H3
InChIKeySDHWUTZNWJGSLY-UHFFFAOYSA-N
MW799.11 g/mol
LogP5.82
Rot. Bonds14

About 2-[8,15-dihydroxy-13-(2-hydroxyethyl)-4-[1-hydroxy-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-8-[2-(methylamino)ethyl]-14-tetracyclo[8.3.1.14,7.01,7]pentadec-11-enylidene]propanal

2-[8,15-dihydroxy-13-(2-hydroxyethyl)-4-[1-hydroxy-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-8-[2-(methylamino)ethyl]-14-tetracyclo[8.3.1.14,7.01,7]pentadec-11-enylidene]propanal (PubChem CID 162824112) has the molecular formula C49H70N2O7 and a molecular weight of 799.11 g/mol. Its IUPAC name is 2-[8,15-dihydroxy-13-(2-hydroxyethyl)-4-[1-hydroxy-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-8-[2-(methylamino)ethyl]-14-tetracyclo[8.3.1.14,7.01,7]pentadec-11-enylidene]propanal.

Molecular Properties

Compound Name2-[8,15-dihydroxy-13-(2-hydroxyethyl)-4-[1-hydroxy-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-8-[2-(methylamino)ethyl]-14-tetracyclo[8.3.1.14,7.01,7]pentadec-11-enylidene]propanal
PubChem CID162824112
Molecular FormulaC49H70N2O7
Molecular Weight799.11 g/mol
Exact Mass798.52
IUPAC Name2-[8,15-dihydroxy-13-(2-hydroxyethyl)-4-[1-hydroxy-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-8-[2-(methylamino)ethyl]-14-tetracyclo[8.3.1.14,7.01,7]pentadec-11-enylidene]propanal
SMILESC=C(C=CC=C(CO)C12CCC34C(=C(C)C=O)C(C=CC3CCO)CC(O)(CCNC)C4(CC1)C2O)C1CC=C(C)C(O)NC(C)(CCOC)Cc2cccc(c2)C1
InChIInChI=1S/C49H70N2O7/c1-33(38-14-13-34(2)43(55)51-45(4,23-26-58-6)29-37-11-8-10-36(27-37)28-38)9-7-12-41(32-54)46-18-20-48-40(17-25-52)16-15-39(42(48)35(3)31-53)30-47(57,22-24-50-5)49(48,21-19-46)44(46)56/h7-13,15-16,27,31,38-40,43-44,50-52,54-57H,1,14,17-26,28-30,32H2,2-6H3
InChIKeySDHWUTZNWJGSLY-UHFFFAOYSA-N
XLogP5.82
TPSA151.51 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.11
LogP ≤ 55.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[8,15-dihydroxy-13-(2-hydroxyethyl)-4-[1-hydroxy-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-8-[2-(methylamino)ethyl]-14-tetracyclo[8.3.1.14,7.01,7]pentadec-11-enylidene]propanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8,15-dihydroxy-13-(2-hydroxyethyl)-4-[1-hydroxy-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-8-[2-(methylamino)ethyl]-14-tetracyclo[8.3.1.14,7.01,7]pentadec-11-enylidene]propanal?
The IUPAC name of 2-[8,15-dihydroxy-13-(2-hydroxyethyl)-4-[1-hydroxy-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-8-[2-(methylamino)ethyl]-14-tetracyclo[8.3.1.14,7.01,7]pentadec-11-enylidene]propanal (CID 162824112) is 2-[8,15-dihydroxy-13-(2-hydroxyethyl)-4-[1-hydroxy-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-8-[2-(methylamino)ethyl]-14-tetracyclo[8.3.1.14,7.01,7]pentadec-11-enylidene]propanal.
What is the SMILES notation for 2-[8,15-dihydroxy-13-(2-hydroxyethyl)-4-[1-hydroxy-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-8-[2-(methylamino)ethyl]-14-tetracyclo[8.3.1.14,7.01,7]pentadec-11-enylidene]propanal?
The canonical SMILES for 2-[8,15-dihydroxy-13-(2-hydroxyethyl)-4-[1-hydroxy-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-8-[2-(methylamino)ethyl]-14-tetracyclo[8.3.1.14,7.01,7]pentadec-11-enylidene]propanal is C=C(C=CC=C(CO)C12CCC34C(=C(C)C=O)C(C=CC3CCO)CC(O)(CCNC)C4(CC1)C2O)C1CC=C(C)C(O)NC(C)(CCOC)Cc2cccc(c2)C1.
What is the InChIKey of 2-[8,15-dihydroxy-13-(2-hydroxyethyl)-4-[1-hydroxy-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-8-[2-(methylamino)ethyl]-14-tetracyclo[8.3.1.14,7.01,7]pentadec-11-enylidene]propanal?
The InChIKey is SDHWUTZNWJGSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H70N2O7/c1-33(38-14-13-34(2)43(55)51-45(4,23-26-58-6)29-37-11-8-10-36(27-37)28-38)9-7-12-41(32-54)46-18-20-48-40(17-25-52)16-15-39(42(48)35(3)31-53)30-47(57,22-24-50-5)49(48,21-19-46)44(46)56/h7-13,15-16,27,31,38-40,43-44,50-52,54-57H,1,14,17-26,28-30,32H2,2-6H3.
What are the key properties of 2-[8,15-dihydroxy-13-(2-hydroxyethyl)-4-[1-hydroxy-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-8-[2-(methylamino)ethyl]-14-tetracyclo[8.3.1.14,7.01,7]pentadec-11-enylidene]propanal?
2-[8,15-dihydroxy-13-(2-hydroxyethyl)-4-[1-hydroxy-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-8-[2-(methylamino)ethyl]-14-tetracyclo[8.3.1.14,7.01,7]pentadec-11-enylidene]propanal has a molecular weight of 799.11 g/mol, XLogP of 5.82, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8,15-dihydroxy-13-(2-hydroxyethyl)-4-[1-hydroxy-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-8-[2-(methylamino)ethyl]-14-tetracyclo[8.3.1.14,7.01,7]pentadec-11-enylidene]propanal is sourced from PubChem (CID 162824112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).