(2E,4E,6E,8E,10E,12E,14E,16E)-N-[(3S,6R,9S,10R,13S,16S,19S)-13-(3-amino-3-oxopropyl)-6,10,16-trimethyl-3-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosan-9-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide

C45H63N7O9 — CID 44569002

IUPAC(2E,4E,6E,8E,10E,12E,14E,16E)-N-[(3S,6R,9S,10R,13S,16S,19S)-13-(3-amino-3-oxopropyl)-6,10,16-trimethyl-3-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosan-9-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide
SMILESC/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N(C)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O[C@@H]1C
InChIInChI=1S/C45H63N7O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-38(54)51(7)39-33(6)61-45(60)34(26-27-37(46)53)49-40(55)31(4)47-42(57)36-24-23-28-52(36)44(59)35(29-30(2)3)50-41(56)32(5)48-43(39)58/h8-22,25,30-36,39H,23-24,26-29H2,1-7H3,(H2,46,53)(H,47,57)(H,48,58)(H,49,55)(H,50,56)/b9-8+,11-10+,13-12+,15-14+,17-16+,19-18+,21-20+,25-22+/t31-,32+,33+,34-,35-,36-,39-/m0/s1
InChIKeyAVZDSYLYOJKQEK-LNUMTBDJSA-N
MW846.04 g/mol
LogP2.51
Rot. Bonds14

About (2E,4E,6E,8E,10E,12E,14E,16E)-N-[(3S,6R,9S,10R,13S,16S,19S)-13-(3-amino-3-oxopropyl)-6,10,16-trimethyl-3-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosan-9-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide

(2E,4E,6E,8E,10E,12E,14E,16E)-N-[(3S,6R,9S,10R,13S,16S,19S)-13-(3-amino-3-oxopropyl)-6,10,16-trimethyl-3-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosan-9-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide (PubChem CID 44569002) has the molecular formula C45H63N7O9 and a molecular weight of 846.04 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12E,14E,16E)-N-[(3S,6R,9S,10R,13S,16S,19S)-13-(3-amino-3-oxopropyl)-6,10,16-trimethyl-3-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosan-9-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E,12E,14E,16E)-N-[(3S,6R,9S,10R,13S,16S,19S)-13-(3-amino-3-oxopropyl)-6,10,16-trimethyl-3-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosan-9-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide
PubChem CID44569002
Molecular FormulaC45H63N7O9
Molecular Weight846.04 g/mol
Exact Mass845.47
IUPAC Name(2E,4E,6E,8E,10E,12E,14E,16E)-N-[(3S,6R,9S,10R,13S,16S,19S)-13-(3-amino-3-oxopropyl)-6,10,16-trimethyl-3-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosan-9-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide
SMILESC/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N(C)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O[C@@H]1C
InChIInChI=1S/C45H63N7O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-38(54)51(7)39-33(6)61-45(60)34(26-27-37(46)53)49-40(55)31(4)47-42(57)36-24-23-28-52(36)44(59)35(29-30(2)3)50-41(56)32(5)48-43(39)58/h8-22,25,30-36,39H,23-24,26-29H2,1-7H3,(H2,46,53)(H,47,57)(H,48,58)(H,49,55)(H,50,56)/b9-8+,11-10+,13-12+,15-14+,17-16+,19-18+,21-20+,25-22+/t31-,32+,33+,34-,35-,36-,39-/m0/s1
InChIKeyAVZDSYLYOJKQEK-LNUMTBDJSA-N
XLogP2.51
TPSA226.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500846.04
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,8E,10E,12E,14E,16E)-N-[(3S,6R,9S,10R,13S,16S,19S)-13-(3-amino-3-oxopropyl)-6,10,16-trimethyl-3-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosan-9-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12E,14E,16E)-N-[(3S,6R,9S,10R,13S,16S,19S)-13-(3-amino-3-oxopropyl)-6,10,16-trimethyl-3-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosan-9-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide?
The IUPAC name of (2E,4E,6E,8E,10E,12E,14E,16E)-N-[(3S,6R,9S,10R,13S,16S,19S)-13-(3-amino-3-oxopropyl)-6,10,16-trimethyl-3-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosan-9-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide (CID 44569002) is (2E,4E,6E,8E,10E,12E,14E,16E)-N-[(3S,6R,9S,10R,13S,16S,19S)-13-(3-amino-3-oxopropyl)-6,10,16-trimethyl-3-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosan-9-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide.
What is the SMILES notation for (2E,4E,6E,8E,10E,12E,14E,16E)-N-[(3S,6R,9S,10R,13S,16S,19S)-13-(3-amino-3-oxopropyl)-6,10,16-trimethyl-3-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosan-9-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide?
The canonical SMILES for (2E,4E,6E,8E,10E,12E,14E,16E)-N-[(3S,6R,9S,10R,13S,16S,19S)-13-(3-amino-3-oxopropyl)-6,10,16-trimethyl-3-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosan-9-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide is C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N(C)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O[C@@H]1C.
What is the InChIKey of (2E,4E,6E,8E,10E,12E,14E,16E)-N-[(3S,6R,9S,10R,13S,16S,19S)-13-(3-amino-3-oxopropyl)-6,10,16-trimethyl-3-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosan-9-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide?
The InChIKey is AVZDSYLYOJKQEK-LNUMTBDJSA-N. The full InChI is InChI=1S/C45H63N7O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-38(54)51(7)39-33(6)61-45(60)34(26-27-37(46)53)49-40(55)31(4)47-42(57)36-24-23-28-52(36)44(59)35(29-30(2)3)50-41(56)32(5)48-43(39)58/h8-22,25,30-36,39H,23-24,26-29H2,1-7H3,(H2,46,53)(H,47,57)(H,48,58)(H,49,55)(H,50,56)/b9-8+,11-10+,13-12+,15-14+,17-16+,19-18+,21-20+,25-22+/t31-,32+,33+,34-,35-,36-,39-/m0/s1.
What are the key properties of (2E,4E,6E,8E,10E,12E,14E,16E)-N-[(3S,6R,9S,10R,13S,16S,19S)-13-(3-amino-3-oxopropyl)-6,10,16-trimethyl-3-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosan-9-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide?
(2E,4E,6E,8E,10E,12E,14E,16E)-N-[(3S,6R,9S,10R,13S,16S,19S)-13-(3-amino-3-oxopropyl)-6,10,16-trimethyl-3-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosan-9-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide has a molecular weight of 846.04 g/mol, XLogP of 2.51, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E,12E,14E,16E)-N-[(3S,6R,9S,10R,13S,16S,19S)-13-(3-amino-3-oxopropyl)-6,10,16-trimethyl-3-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosan-9-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide is sourced from PubChem (CID 44569002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).