[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] formate

C28H37NO7 — CID 89188425

IUPAC[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] formate
SMILESCO[C@H]1C[C@H](C)CC2=CC(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@@H](OC=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O
InChIInChI=1S/C28H37NO7/c1-16-10-21-13-22(31)14-23(26(21)33)29-28(34)18(3)9-7-8-17(2)27(36-15-30)20(5)12-19(4)25(32)24(11-16)35-6/h7-9,12-17,19,24-25,27,32H,10-11H2,1-6H3,(H,29,34)/b8-7-,18-9+,20-12+/t16-,17+,19+,24+,25-,27-/m1/s1
InChIKeyLFKJEAZHPXYZTL-GLKCCXEHSA-N
MW499.60 g/mol
LogP3.13
Rot. Bonds3

About [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] formate

[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] formate (PubChem CID 89188425) has the molecular formula C28H37NO7 and a molecular weight of 499.60 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] formate.

Molecular Properties

Compound Name[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] formate
PubChem CID89188425
Molecular FormulaC28H37NO7
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Name[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] formate
SMILESCO[C@H]1C[C@H](C)CC2=CC(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@@H](OC=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O
InChIInChI=1S/C28H37NO7/c1-16-10-21-13-22(31)14-23(26(21)33)29-28(34)18(3)9-7-8-17(2)27(36-15-30)20(5)12-19(4)25(32)24(11-16)35-6/h7-9,12-17,19,24-25,27,32H,10-11H2,1-6H3,(H,29,34)/b8-7-,18-9+,20-12+/t16-,17+,19+,24+,25-,27-/m1/s1
InChIKeyLFKJEAZHPXYZTL-GLKCCXEHSA-N
XLogP3.13
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] formate with MolForge

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Related Compounds

[(4Z,6E,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
CID 50989292
[(3E,5Z,7S,8S,9E,11S,12R,13S,15R,17Z,20E)-21-formyl-12-hydroxy-7,13,18-trimethoxy-3,9,11,15,17-pentamethyl-2,19-dioxo-1-azacyclohenicosa-3,5,9,17,20-pentaen-8-yl] formate
CID 88592345
[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(3-fluoropropyl)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate
CID 58270561
[(4E,6Z)-19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
CID 54607189
[(4E,6Z,8S,9S,10E,12S,13S,14R,16R)-19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
CID 24996192
[(4E,6Z,9R,10E,12R,13S,14R,16R)-19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
CID 172913518
[(4E,6Z,8S,10E,12S,13R,14S,16S,17R)-13-hydroxy-8,14,17-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
CID 163325307
[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[2-(azetidin-1-yl)ethyl]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate
CID 159883643
[(4E,6Z,10E)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl] trifluoromethanesulfonate
CID 59854483
[(4E,8R,10Z,12R,13S,14R,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
CID 133109195
[(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
CID 644250
[(8R,9S,12R,13R,14S,16S)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
CID 129449979

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] formate?
The IUPAC name of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] formate (CID 89188425) is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] formate.
What is the SMILES notation for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] formate?
The canonical SMILES for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] formate is CO[C@H]1C[C@H](C)CC2=CC(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@@H](OC=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O.
What is the InChIKey of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] formate?
The InChIKey is LFKJEAZHPXYZTL-GLKCCXEHSA-N. The full InChI is InChI=1S/C28H37NO7/c1-16-10-21-13-22(31)14-23(26(21)33)29-28(34)18(3)9-7-8-17(2)27(36-15-30)20(5)12-19(4)25(32)24(11-16)35-6/h7-9,12-17,19,24-25,27,32H,10-11H2,1-6H3,(H,29,34)/b8-7-,18-9+,20-12+/t16-,17+,19+,24+,25-,27-/m1/s1.
What are the key properties of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] formate?
[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] formate has a molecular weight of 499.60 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] formate is sourced from PubChem (CID 89188425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).