N-[3-[(4S,8S,11R)-11,19-dihydroxy-8,12-dimethyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide

C27H32N2O8 — CID 162983062

IUPACN-[3-[(4S,8S,11R)-11,19-dihydroxy-8,12-dimethyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide
SMILESCON=CC=CC(=O)NC=CC[C@H]1CC(=O)O[C@@H](C)C=C[C@@H](O)C(C)=CCc2cccc(O)c2C(=O)O1
InChIInChI=1S/C27H32N2O8/c1-18-11-13-20-7-4-9-23(31)26(20)27(34)37-21(17-25(33)36-19(2)12-14-22(18)30)8-5-15-28-24(32)10-6-16-29-35-3/h4-7,9-12,14-16,19,21-22,30-31H,8,13,17H2,1-3H3,(H,28,32)/t19-,21-,22+/m0/s1
InChIKeyJYHIHHYYXXKTTJ-ILWGZMRPSA-N
MW512.56 g/mol
LogP2.87
Rot. Bonds6

About N-[3-[(4S,8S,11R)-11,19-dihydroxy-8,12-dimethyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide

N-[3-[(4S,8S,11R)-11,19-dihydroxy-8,12-dimethyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide (PubChem CID 162983062) has the molecular formula C27H32N2O8 and a molecular weight of 512.56 g/mol. Its IUPAC name is N-[3-[(4S,8S,11R)-11,19-dihydroxy-8,12-dimethyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide.

Molecular Properties

Compound NameN-[3-[(4S,8S,11R)-11,19-dihydroxy-8,12-dimethyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide
PubChem CID162983062
Molecular FormulaC27H32N2O8
Molecular Weight512.56 g/mol
Exact Mass512.22
IUPAC NameN-[3-[(4S,8S,11R)-11,19-dihydroxy-8,12-dimethyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide
SMILESCON=CC=CC(=O)NC=CC[C@H]1CC(=O)O[C@@H](C)C=C[C@@H](O)C(C)=CCc2cccc(O)c2C(=O)O1
InChIInChI=1S/C27H32N2O8/c1-18-11-13-20-7-4-9-23(31)26(20)27(34)37-21(17-25(33)36-19(2)12-14-22(18)30)8-5-15-28-24(32)10-6-16-29-35-3/h4-7,9-12,14-16,19,21-22,30-31H,8,13,17H2,1-3H3,(H,28,32)/t19-,21-,22+/m0/s1
InChIKeyJYHIHHYYXXKTTJ-ILWGZMRPSA-N
XLogP2.87
TPSA143.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-[(4S,8S,11R)-11,19-dihydroxy-8,12-dimethyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide with MolForge

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Related Compounds

(E,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8,12-dimethyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide;(Z,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-(hydroxymethyl)-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide;(Z,4Z)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-(hydroxymethyl)-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide;(E,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-(hydroxymethyl)-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide
CID 172923292
(E,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-methoxy-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide
CID 89228474
(Z,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-methoxy-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide
CID 89228470
N-[3-[(4S,8R,11R)-11,19-dihydroxy-8-(hydroxymethyl)-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide
CID 162899180
(E,4E)-N-[(E)-3-[(4S,8S,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-19-hydroxy-8,12-dimethyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide
CID 177452538
(E,4E)-N-[(E)-3-[(4S,11Z)-18-hydroxy-2,6-dioxo-3,7-dioxabicyclo[12.4.0]octadeca-1(14),11,15,17-tetraen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide
CID 11080966
(2Z,4Z)-N-[(Z)-3-[(4R,6S,7R,9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide
CID 10670726
(2Z,4Z)-N-[(E)-3-[(4S,6S,7R,9E)-16-hydroxy-6,7-dimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide
CID 89228492
(2Z,4Z)-N-[(E)-3-[(9Z)-16-hydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide
CID 10319344
(2Z)-N-[(E)-3-[(1S)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide
CID 173491309
N-[(E)-3-[(9Z)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]heptanamide
CID 56942845
(2Z,4Z)-N-[(Z)-3-[(1S,11S,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide
CID 56958544

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,8S,11R)-11,19-dihydroxy-8,12-dimethyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide?
The IUPAC name of N-[3-[(4S,8S,11R)-11,19-dihydroxy-8,12-dimethyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide (CID 162983062) is N-[3-[(4S,8S,11R)-11,19-dihydroxy-8,12-dimethyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide.
What is the SMILES notation for N-[3-[(4S,8S,11R)-11,19-dihydroxy-8,12-dimethyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide?
The canonical SMILES for N-[3-[(4S,8S,11R)-11,19-dihydroxy-8,12-dimethyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide is CON=CC=CC(=O)NC=CC[C@H]1CC(=O)O[C@@H](C)C=C[C@@H](O)C(C)=CCc2cccc(O)c2C(=O)O1.
What is the InChIKey of N-[3-[(4S,8S,11R)-11,19-dihydroxy-8,12-dimethyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide?
The InChIKey is JYHIHHYYXXKTTJ-ILWGZMRPSA-N. The full InChI is InChI=1S/C27H32N2O8/c1-18-11-13-20-7-4-9-23(31)26(20)27(34)37-21(17-25(33)36-19(2)12-14-22(18)30)8-5-15-28-24(32)10-6-16-29-35-3/h4-7,9-12,14-16,19,21-22,30-31H,8,13,17H2,1-3H3,(H,28,32)/t19-,21-,22+/m0/s1.
What are the key properties of N-[3-[(4S,8S,11R)-11,19-dihydroxy-8,12-dimethyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide?
N-[3-[(4S,8S,11R)-11,19-dihydroxy-8,12-dimethyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide has a molecular weight of 512.56 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S,8S,11R)-11,19-dihydroxy-8,12-dimethyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide is sourced from PubChem (CID 162983062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).