(4R,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C52H67ClN4O12 — CID 172981820

IUPAC(4R,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESC/C1=C\C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O[C@H](C)C/C=C/CC1.C/C1=C\C(=N\OCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)C/C=C/CC1
InChIInChI=1S/C26H33ClN2O6.C26H34N2O6/c1-17-9-5-3-6-10-18(2)35-26(33)24-20(25(27)22(31)15-21(24)30)14-19(13-17)28-34-16-23(32)29-11-7-4-8-12-29;1-18-9-5-3-6-10-19(2)34-26(32)25-20(15-22(29)16-23(25)30)14-21(13-18)27-33-17-24(31)28-11-7-4-8-12-28/h3,6,13,15,18,30-31H,4-5,7-12,14,16H2,1-2H3;3,6,13,15-16,19,29-30H,4-5,7-12,14,17H2,1-2H3/b6-3+,17-13+,28-19+;6-3+,18-13+,27-21-/t18-;19-/m11/s1
InChIKeyWECCWAUWGHAWIL-SFSDURNZSA-N
MW975.58 g/mol
LogP9.17
Rot. Bonds6

About (4R,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(4R,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 172981820) has the molecular formula C52H67ClN4O12 and a molecular weight of 975.58 g/mol. Its IUPAC name is (4R,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

Compound Name(4R,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
PubChem CID172981820
Molecular FormulaC52H67ClN4O12
Molecular Weight975.58 g/mol
Exact Mass974.44
IUPAC Name(4R,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESC/C1=C\C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O[C@H](C)C/C=C/CC1.C/C1=C\C(=N\OCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)C/C=C/CC1
InChIInChI=1S/C26H33ClN2O6.C26H34N2O6/c1-17-9-5-3-6-10-18(2)35-26(33)24-20(25(27)22(31)15-21(24)30)14-19(13-17)28-34-16-23(32)29-11-7-4-8-12-29;1-18-9-5-3-6-10-19(2)34-26(32)25-20(15-22(29)16-23(25)30)14-21(13-18)27-33-17-24(31)28-11-7-4-8-12-28/h3,6,13,15,18,30-31H,4-5,7-12,14,16H2,1-2H3;3,6,13,15-16,19,29-30H,4-5,7-12,14,17H2,1-2H3/b6-3+,17-13+,28-19+;6-3+,18-13+,27-21-/t18-;19-/m11/s1
InChIKeyWECCWAUWGHAWIL-SFSDURNZSA-N
XLogP9.17
TPSA217.32 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.58
LogP ≤ 59.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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,10E,12Z)-15-chloro-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one with MolForge

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Related Compounds

(4R,6E,10E,12E)-16,18-dihydroxy-4,10-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 58422006
(6E,10E)-16,18-dihydroxy-10-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 147122779
(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
(4R,6E,10E,12Z)-15-chloro-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;(4R,6E,10E,12E)-15-chloro-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;(6E,10E,12Z)-15-chloro-5,16,18-trihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E,10E,12Z)-15-chloro-8,16,18-trihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E,10E,12E)-15-chloro-8,16,18-trihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(4R,6E,10E,12Z)-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;(4R,6E,10E,12E)-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;(6E,10E,12Z)-8,16,18-trihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E,10E,12E)-8,16,18-trihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 172950105
(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,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,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,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,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)-15-chloro-16-hydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-18-yl] dihydrogen phosphate
CID 123372176
[(4R,6E,10E,12Z)-15-chloro-4,10-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-16-phosphonooxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl] dihydrogen phosphate;[(4R,6E,10E,12Z)-15-chloro-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-16-phosphonooxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl] dihydrogen phosphate;[(6E,10E,12Z)-15-chloro-10-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-16-phosphonooxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl] dihydrogen phosphate;[(6E,10E,12Z)-15-chloro-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-16-phosphonooxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl] dihydrogen phosphate
CID 172958378
(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

Frequently Asked Questions

What is the IUPAC name of (4R,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The IUPAC name of (4R,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(4R,6E,10E,12E)-16,18-dihydroxy-4,10-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 172981820) is (4R,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.
What is the SMILES notation for (4R,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The canonical SMILES for (4R,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is C/C1=C\C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O[C@H](C)C/C=C/CC1.C/C1=C\C(=N\OCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)C/C=C/CC1.
What is the InChIKey of (4R,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The InChIKey is WECCWAUWGHAWIL-SFSDURNZSA-N. The full InChI is InChI=1S/C26H33ClN2O6.C26H34N2O6/c1-17-9-5-3-6-10-18(2)35-26(33)24-20(25(27)22(31)15-21(24)30)14-19(13-17)28-34-16-23(32)29-11-7-4-8-12-29;1-18-9-5-3-6-10-19(2)34-26(32)25-20(15-22(29)16-23(25)30)14-21(13-18)27-33-17-24(31)28-11-7-4-8-12-28/h3,6,13,15,18,30-31H,4-5,7-12,14,16H2,1-2H3;3,6,13,15-16,19,29-30H,4-5,7-12,14,17H2,1-2H3/b6-3+,17-13+,28-19+;6-3+,18-13+,27-21-/t18-;19-/m11/s1.
What are the key properties of (4R,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
(4R,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 975.58 g/mol, XLogP of 9.17, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 172981820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).