(4S,7R,8S,9S,13S,14S,16S)-4,8-dihydroxy-14-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione

C28H46N2O5S — CID 163423996

IUPAC(4S,7R,8S,9S,13S,14S,16S)-4,8-dihydroxy-14-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione
SMILESCO[C@H]1C[C@@H](/C(C)=C/c2csc(C)n2)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C28H46N2O5S/c1-16-10-9-11-17(2)26(33)19(4)27(34)28(6,7)24(31)14-25(32)30-22(13-23(16)35-8)18(3)12-21-15-36-20(5)29-21/h12,15-17,19,22-24,26,31,33H,9-11,13-14H2,1-8H3,(H,30,32)/b18-12+/t16-,17-,19+,22-,23-,24-,26-/m0/s1
InChIKeyAKXDWPQSRUYGPA-MACDJVABSA-N
MW522.75 g/mol
LogP4.54
Rot. Bonds3

About (4S,7R,8S,9S,13S,14S,16S)-4,8-dihydroxy-14-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione

(4S,7R,8S,9S,13S,14S,16S)-4,8-dihydroxy-14-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione (PubChem CID 163423996) has the molecular formula C28H46N2O5S and a molecular weight of 522.75 g/mol. Its IUPAC name is (4S,7R,8S,9S,13S,14S,16S)-4,8-dihydroxy-14-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,13S,14S,16S)-4,8-dihydroxy-14-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione
PubChem CID163423996
Molecular FormulaC28H46N2O5S
Molecular Weight522.75 g/mol
Exact Mass522.31
IUPAC Name(4S,7R,8S,9S,13S,14S,16S)-4,8-dihydroxy-14-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione
SMILESCO[C@H]1C[C@@H](/C(C)=C/c2csc(C)n2)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C28H46N2O5S/c1-16-10-9-11-17(2)26(33)19(4)27(34)28(6,7)24(31)14-25(32)30-22(13-23(16)35-8)18(3)12-21-15-36-20(5)29-21/h12,15-17,19,22-24,26,31,33H,9-11,13-14H2,1-8H3,(H,30,32)/b18-12+/t16-,17-,19+,22-,23-,24-,26-/m0/s1
InChIKeyAKXDWPQSRUYGPA-MACDJVABSA-N
XLogP4.54
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.75
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S,7R,8S,9S,13S,14S,16S)-4,8-dihydroxy-14-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione with MolForge

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Related Compounds

(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-diazabicyclo[14.1.0]heptadecane-5,9-dione
CID 10300143
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione
CID 118141707
(1S,3S,7S,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]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 87555727
(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]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 59922080
(1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 91359441
(1S,3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 87381209
(4S,7R,8S,9S,13R,14S,16S)-4,8,14-trihydroxy-13-iodo-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione
CID 66837244
(1S,3S,7S,10R,11S,16R)-17,17-dichloro-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-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 59066051
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione
CID 159774858
(5R,6R,7R,10S,14R)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione
CID 21456343
(3S,7S,10R,11S,12S)-3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 87797925
(5R,6R,7R,10S,14R)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione
CID 21456293

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13S,14S,16S)-4,8-dihydroxy-14-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,13S,14S,16S)-4,8-dihydroxy-14-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione (CID 163423996) is (4S,7R,8S,9S,13S,14S,16S)-4,8-dihydroxy-14-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,13S,14S,16S)-4,8-dihydroxy-14-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,13S,14S,16S)-4,8-dihydroxy-14-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione is CO[C@H]1C[C@@H](/C(C)=C/c2csc(C)n2)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@H]1C.
What is the InChIKey of (4S,7R,8S,9S,13S,14S,16S)-4,8-dihydroxy-14-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione?
The InChIKey is AKXDWPQSRUYGPA-MACDJVABSA-N. The full InChI is InChI=1S/C28H46N2O5S/c1-16-10-9-11-17(2)26(33)19(4)27(34)28(6,7)24(31)14-25(32)30-22(13-23(16)35-8)18(3)12-21-15-36-20(5)29-21/h12,15-17,19,22-24,26,31,33H,9-11,13-14H2,1-8H3,(H,30,32)/b18-12+/t16-,17-,19+,22-,23-,24-,26-/m0/s1.
What are the key properties of (4S,7R,8S,9S,13S,14S,16S)-4,8-dihydroxy-14-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione?
(4S,7R,8S,9S,13S,14S,16S)-4,8-dihydroxy-14-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione has a molecular weight of 522.75 g/mol, XLogP of 4.54, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,13S,14S,16S)-4,8-dihydroxy-14-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione is sourced from PubChem (CID 163423996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).