[(9S,11R)-10-hydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-4-yl] methanimidate

C27H42N2O5S — CID 143690653

IUPAC[(9S,11R)-10-hydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-4-yl] methanimidate
SMILES[H]/N=C/OC1CCCC[C@H](C)C(O)[C@@H](C)C(=O)C(C)(C)CCC(=O)OC(/C(C)=C/c2csc(C)n2)C1
InChIInChI=1S/C27H42N2O5S/c1-17-9-7-8-10-22(33-16-28)14-23(18(2)13-21-15-35-20(4)29-21)34-24(30)11-12-27(5,6)26(32)19(3)25(17)31/h13,15-17,19,22-23,25,28,31H,7-12,14H2,1-6H3/b18-13+,28-16+/t17-,19+,22?,23?,25?/m0/s1
InChIKeyDHBAPTCCWQHKMX-YAOAWYBQSA-N
MW506.71 g/mol
LogP5.73
Rot. Bonds4

About [(9S,11R)-10-hydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-4-yl] methanimidate

[(9S,11R)-10-hydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-4-yl] methanimidate (PubChem CID 143690653) has the molecular formula C27H42N2O5S and a molecular weight of 506.71 g/mol. Its IUPAC name is [(9S,11R)-10-hydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-4-yl] methanimidate.

Molecular Properties

Compound Name[(9S,11R)-10-hydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-4-yl] methanimidate
PubChem CID143690653
Molecular FormulaC27H42N2O5S
Molecular Weight506.71 g/mol
Exact Mass506.28
IUPAC Name[(9S,11R)-10-hydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-4-yl] methanimidate
SMILES[H]/N=C/OC1CCCC[C@H](C)C(O)[C@@H](C)C(=O)C(C)(C)CCC(=O)OC(/C(C)=C/c2csc(C)n2)C1
InChIInChI=1S/C27H42N2O5S/c1-17-9-7-8-10-22(33-16-28)14-23(18(2)13-21-15-35-20(4)29-21)34-24(30)11-12-27(5,6)26(32)19(3)25(17)31/h13,15-17,19,22-23,25,28,31H,7-12,14H2,1-6H3/b18-13+,28-16+/t17-,19+,22?,23?,25?/m0/s1
InChIKeyDHBAPTCCWQHKMX-YAOAWYBQSA-N
XLogP5.73
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.71
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(7R,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 177423867
(16R)-11-hydroxy-8,8,10,12,16,17-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.1]octadecane-5,9-dione
CID 142225308
(7R,8S,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione;methanol;2-methylpropane
CID 142880353
(5S,6S,7R,14S)-6-hydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-oxa-1,17-diazabicyclo[14.3.0]nonadeca-16,18-diene-8,12-dione
CID 70830453
(3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 89387780
[(2S,4E,9S,10S,11R)-10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-1-oxacyclohexadec-4-en-5-yl] hypofluorite
CID 58810578
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6,14-trione
CID 90749632
(4S,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,5,7,9-tetramethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
CID 10505737
(1S,7S,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59131072
(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 125463313
(1R,3S,7S,10R,11S,12S,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 91546577
(7R,8S,13Z,16S)-8-hydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 163432154

Frequently Asked Questions

What is the IUPAC name of [(9S,11R)-10-hydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-4-yl] methanimidate?
The IUPAC name of [(9S,11R)-10-hydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-4-yl] methanimidate (CID 143690653) is [(9S,11R)-10-hydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-4-yl] methanimidate.
What is the SMILES notation for [(9S,11R)-10-hydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-4-yl] methanimidate?
The canonical SMILES for [(9S,11R)-10-hydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-4-yl] methanimidate is [H]/N=C/OC1CCCC[C@H](C)C(O)[C@@H](C)C(=O)C(C)(C)CCC(=O)OC(/C(C)=C/c2csc(C)n2)C1.
What is the InChIKey of [(9S,11R)-10-hydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-4-yl] methanimidate?
The InChIKey is DHBAPTCCWQHKMX-YAOAWYBQSA-N. The full InChI is InChI=1S/C27H42N2O5S/c1-17-9-7-8-10-22(33-16-28)14-23(18(2)13-21-15-35-20(4)29-21)34-24(30)11-12-27(5,6)26(32)19(3)25(17)31/h13,15-17,19,22-23,25,28,31H,7-12,14H2,1-6H3/b18-13+,28-16+/t17-,19+,22?,23?,25?/m0/s1.
What are the key properties of [(9S,11R)-10-hydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-4-yl] methanimidate?
[(9S,11R)-10-hydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-4-yl] methanimidate has a molecular weight of 506.71 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,11R)-10-hydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-4-yl] methanimidate is sourced from PubChem (CID 143690653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).