(4R,6E,8R,10E,12E)-8-amino-16,18-dihydroxy-4,15-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one

C26H35N3O6 — CID 129266807

IUPAC(4R,6E,8R,10E,12E)-8-amino-16,18-dihydroxy-4,15-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
SMILESCc1c(O)cc(O)c2c1CC(=N\OCC(=O)N1CCCCC1)/C=C/C[C@@H](N)/C=C/C[C@@H](C)OC2=O
InChIInChI=1S/C26H35N3O6/c1-17-8-6-9-19(27)10-7-11-20(28-34-16-24(32)29-12-4-3-5-13-29)14-21-18(2)22(30)15-23(31)25(21)26(33)35-17/h6-7,9,11,15,17,19,30-31H,3-5,8,10,12-14,16,27H2,1-2H3/b9-6+,11-7+,28-20-/t17-,19+/m1/s1
InChIKeyAGRAUYRAUCFKQZ-ASXJGVGLSA-N
MW485.58 g/mol
LogP3.11
Rot. Bonds3

About (4R,6E,8R,10E,12E)-8-amino-16,18-dihydroxy-4,15-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one

(4R,6E,8R,10E,12E)-8-amino-16,18-dihydroxy-4,15-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one (PubChem CID 129266807) has the molecular formula C26H35N3O6 and a molecular weight of 485.58 g/mol. Its IUPAC name is (4R,6E,8R,10E,12E)-8-amino-16,18-dihydroxy-4,15-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one.

Molecular Properties

Compound Name(4R,6E,8R,10E,12E)-8-amino-16,18-dihydroxy-4,15-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
PubChem CID129266807
Molecular FormulaC26H35N3O6
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Name(4R,6E,8R,10E,12E)-8-amino-16,18-dihydroxy-4,15-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
SMILESCc1c(O)cc(O)c2c1CC(=N\OCC(=O)N1CCCCC1)/C=C/C[C@@H](N)/C=C/C[C@@H](C)OC2=O
InChIInChI=1S/C26H35N3O6/c1-17-8-6-9-19(27)10-7-11-20(28-34-16-24(32)29-12-4-3-5-13-29)14-21-18(2)22(30)15-23(31)25(21)26(33)35-17/h6-7,9,11,15,17,19,30-31H,3-5,8,10,12-14,16,27H2,1-2H3/b9-6+,11-7+,28-20-/t17-,19+/m1/s1
InChIKeyAGRAUYRAUCFKQZ-ASXJGVGLSA-N
XLogP3.11
TPSA134.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,6E,8R,10E,12E)-8-amino-16,18-dihydroxy-4,15-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one with MolForge

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Related Compounds

(4R,8S)-8-amino-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 123511251
(4R,6E,8R,10E,12Z)-15-ethyl-8,16,18-trihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
CID 56970695
(6E,8S,10E,12Z)-15-chloro-16,18-dihydroxy-4-methyl-8-(2-oxo-2-piperidin-1-ylethoxy)-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 123791530
(4R,6E,10E,12E)-16,18-dihydroxy-4,8-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 58421958
(4R,6E,10E,12Z)-15-chloro-8,16-dihydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 87680302
(4R,8R)-8,16,18-trihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 123824551
[(4R,6E,8R,10E,12Z)-18-hydroxy-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-16-yl] dihydrogen phosphate
CID 123246164
[(4R,6E,8R,10E,12E)-18-hydroxy-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-16-yl]oxymethylphosphonic acid
CID 58373240
(4R,6E,10E,12E)-15-chloro-18-ethyl-16-hydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 89167153
methyl 2-[[(4R,8S)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]acetate
CID 91407949
[(4R,6E,10E)-15-chloro-18-hydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-16-yl] dihydrogen phosphate
CID 44826115
[(4R,6E,8R,10E,12E)-15-chloro-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-16-(phosphonomethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxymethylphosphonic acid
CID 58373293

Frequently Asked Questions

What is the IUPAC name of (4R,6E,8R,10E,12E)-8-amino-16,18-dihydroxy-4,15-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?
The IUPAC name of (4R,6E,8R,10E,12E)-8-amino-16,18-dihydroxy-4,15-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one (CID 129266807) is (4R,6E,8R,10E,12E)-8-amino-16,18-dihydroxy-4,15-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one.
What is the SMILES notation for (4R,6E,8R,10E,12E)-8-amino-16,18-dihydroxy-4,15-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?
The canonical SMILES for (4R,6E,8R,10E,12E)-8-amino-16,18-dihydroxy-4,15-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one is Cc1c(O)cc(O)c2c1CC(=N\OCC(=O)N1CCCCC1)/C=C/C[C@@H](N)/C=C/C[C@@H](C)OC2=O.
What is the InChIKey of (4R,6E,8R,10E,12E)-8-amino-16,18-dihydroxy-4,15-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?
The InChIKey is AGRAUYRAUCFKQZ-ASXJGVGLSA-N. The full InChI is InChI=1S/C26H35N3O6/c1-17-8-6-9-19(27)10-7-11-20(28-34-16-24(32)29-12-4-3-5-13-29)14-21-18(2)22(30)15-23(31)25(21)26(33)35-17/h6-7,9,11,15,17,19,30-31H,3-5,8,10,12-14,16,27H2,1-2H3/b9-6+,11-7+,28-20-/t17-,19+/m1/s1.
What are the key properties of (4R,6E,8R,10E,12E)-8-amino-16,18-dihydroxy-4,15-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?
(4R,6E,8R,10E,12E)-8-amino-16,18-dihydroxy-4,15-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one has a molecular weight of 485.58 g/mol, XLogP of 3.11, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6E,8R,10E,12E)-8-amino-16,18-dihydroxy-4,15-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one is sourced from PubChem (CID 129266807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).