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

C27H32N2O9 — CID 162899180

IUPACN-[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
SMILESCON=CC=CC(=O)NC=CC[C@H]1CC(=O)O[C@@H](CO)C=C[C@@H](O)C(C)=CCc2cccc(O)c2C(=O)O1
InChIInChI=1S/C27H32N2O9/c1-18-10-11-19-6-3-8-23(32)26(19)27(35)38-20(7-4-14-28-24(33)9-5-15-29-36-2)16-25(34)37-21(17-30)12-13-22(18)31/h3-6,8-10,12-15,20-22,30-32H,7,11,16-17H2,1-2H3,(H,28,33)/t20-,21+,22+/m0/s1
InChIKeyJIRIKJKTSMGHQG-BHDDXSALSA-N
MW528.56 g/mol
LogP1.84
Rot. Bonds7

About 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

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 (PubChem CID 162899180) has the molecular formula C27H32N2O9 and a molecular weight of 528.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID162899180
Molecular FormulaC27H32N2O9
Molecular Weight528.56 g/mol
Exact Mass528.21
IUPAC NameN-[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
SMILESCON=CC=CC(=O)NC=CC[C@H]1CC(=O)O[C@@H](CO)C=C[C@@H](O)C(C)=CCc2cccc(O)c2C(=O)O1
InChIInChI=1S/C27H32N2O9/c1-18-10-11-19-6-3-8-23(32)26(19)27(35)38-20(7-4-14-28-24(33)9-5-15-29-36-2)16-25(34)37-21(17-30)12-13-22(18)31/h3-6,8-10,12-15,20-22,30-32H,7,11,16-17H2,1-2H3,(H,28,33)/t20-,21+,22+/m0/s1
InChIKeyJIRIKJKTSMGHQG-BHDDXSALSA-N
XLogP1.84
TPSA163.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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,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 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,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
(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-[(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,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)-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
pentyl N-[(E)-3-[(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]carbamate
CID 10297340
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CON=CC=CC(=O)NC=CC[C@H]1CC(=O)O[C@@H](CO)C=C[C@@H](O)C(C)=CCc2cccc(O)c2C(=O)O1.
What is the InChIKey of 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?
The InChIKey is JIRIKJKTSMGHQG-BHDDXSALSA-N. The full InChI is InChI=1S/C27H32N2O9/c1-18-10-11-19-6-3-8-23(32)26(19)27(35)38-20(7-4-14-28-24(33)9-5-15-29-36-2)16-25(34)37-21(17-30)12-13-22(18)31/h3-6,8-10,12-15,20-22,30-32H,7,11,16-17H2,1-2H3,(H,28,33)/t20-,21+,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 528.56 g/mol, XLogP of 1.84, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162899180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).