2-[(1S,4S,7R,8S,10R,13S,15R)-8,15-dihydroxy-13-(2-hydroxyethyl)-4-[(2E,4E)-1-hydroxy-6-[(3R,5R,6E,9S)-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 162824113

IUPAC2-[(1S,4S,7R,8S,10R,13S,15R)-8,15-dihydroxy-13-(2-hydroxyethyl)-4-[(2E,4E)-1-hydroxy-6-[(3R,5R,6E,9S)-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=C/C=C(/CO)[C@]12CC[C@@]3([C@@H]1O)[C@@](O)(CCNC)C[C@@H]1C=C[C@H](CCO)[C@@]3(CC2)C1=C(C)C=O)[C@H]1C/C=C(\C)[C@@H](O)N[C@@](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/b9-7+,34-13+,41-12-,42-35?/t38-,39-,40+,43+,44+,45-,46-,47+,48-,49+/m0/s1
InChIKeySDHWUTZNWJGSLY-ZRQSYGCRSA-N
MW799.11 g/mol
LogP5.82
Rot. Bonds14

About 2-[(1S,4S,7R,8S,10R,13S,15R)-8,15-dihydroxy-13-(2-hydroxyethyl)-4-[(2E,4E)-1-hydroxy-6-[(3R,5R,6E,9S)-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-[(1S,4S,7R,8S,10R,13S,15R)-8,15-dihydroxy-13-(2-hydroxyethyl)-4-[(2E,4E)-1-hydroxy-6-[(3R,5R,6E,9S)-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 162824113) has the molecular formula C49H70N2O7 and a molecular weight of 799.11 g/mol. Its IUPAC name is 2-[(1S,4S,7R,8S,10R,13S,15R)-8,15-dihydroxy-13-(2-hydroxyethyl)-4-[(2E,4E)-1-hydroxy-6-[(3R,5R,6E,9S)-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-[(1S,4S,7R,8S,10R,13S,15R)-8,15-dihydroxy-13-(2-hydroxyethyl)-4-[(2E,4E)-1-hydroxy-6-[(3R,5R,6E,9S)-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 CID162824113
Molecular FormulaC49H70N2O7
Molecular Weight799.11 g/mol
Exact Mass798.52
IUPAC Name2-[(1S,4S,7R,8S,10R,13S,15R)-8,15-dihydroxy-13-(2-hydroxyethyl)-4-[(2E,4E)-1-hydroxy-6-[(3R,5R,6E,9S)-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=C/C=C(/CO)[C@]12CC[C@@]3([C@@H]1O)[C@@](O)(CCNC)C[C@@H]1C=C[C@H](CCO)[C@@]3(CC2)C1=C(C)C=O)[C@H]1C/C=C(\C)[C@@H](O)N[C@@](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/b9-7+,34-13+,41-12-,42-35?/t38-,39-,40+,43+,44+,45-,46-,47+,48-,49+/m0/s1
InChIKeySDHWUTZNWJGSLY-ZRQSYGCRSA-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-[(1S,4S,7R,8S,10R,13S,15R)-8,15-dihydroxy-13-(2-hydroxyethyl)-4-[(2E,4E)-1-hydroxy-6-[(3R,5R,6E,9S)-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-[(1S,4S,7R,8S,10R,13S,15R)-8,15-dihydroxy-13-(2-hydroxyethyl)-4-[(2E,4E)-1-hydroxy-6-[(3R,5R,6E,9S)-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-[(1S,4S,7R,8S,10R,13S,15R)-8,15-dihydroxy-13-(2-hydroxyethyl)-4-[(2E,4E)-1-hydroxy-6-[(3R,5R,6E,9S)-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 162824113) is 2-[(1S,4S,7R,8S,10R,13S,15R)-8,15-dihydroxy-13-(2-hydroxyethyl)-4-[(2E,4E)-1-hydroxy-6-[(3R,5R,6E,9S)-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-[(1S,4S,7R,8S,10R,13S,15R)-8,15-dihydroxy-13-(2-hydroxyethyl)-4-[(2E,4E)-1-hydroxy-6-[(3R,5R,6E,9S)-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-[(1S,4S,7R,8S,10R,13S,15R)-8,15-dihydroxy-13-(2-hydroxyethyl)-4-[(2E,4E)-1-hydroxy-6-[(3R,5R,6E,9S)-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=C/C=C(/CO)[C@]12CC[C@@]3([C@@H]1O)[C@@](O)(CCNC)C[C@@H]1C=C[C@H](CCO)[C@@]3(CC2)C1=C(C)C=O)[C@H]1C/C=C(\C)[C@@H](O)N[C@@](C)(CCOC)Cc2cccc(c2)C1.
What is the InChIKey of 2-[(1S,4S,7R,8S,10R,13S,15R)-8,15-dihydroxy-13-(2-hydroxyethyl)-4-[(2E,4E)-1-hydroxy-6-[(3R,5R,6E,9S)-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-ZRQSYGCRSA-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/b9-7+,34-13+,41-12-,42-35?/t38-,39-,40+,43+,44+,45-,46-,47+,48-,49+/m0/s1.
What are the key properties of 2-[(1S,4S,7R,8S,10R,13S,15R)-8,15-dihydroxy-13-(2-hydroxyethyl)-4-[(2E,4E)-1-hydroxy-6-[(3R,5R,6E,9S)-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-[(1S,4S,7R,8S,10R,13S,15R)-8,15-dihydroxy-13-(2-hydroxyethyl)-4-[(2E,4E)-1-hydroxy-6-[(3R,5R,6E,9S)-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-[(1S,4S,7R,8S,10R,13S,15R)-8,15-dihydroxy-13-(2-hydroxyethyl)-4-[(2E,4E)-1-hydroxy-6-[(3R,5R,6E,9S)-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 162824113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).