[(4S,7R,8S,9S,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-oxacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate

C33H50N2O6S — CID 123887099

IUPAC[(4S,7R,8S,9S,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-oxacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate
SMILESCC1=CC[C@@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](OC(=O)CCCCCN)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C=CC1
InChIInChI=1S/C33H50N2O6S/c1-21-12-11-13-22(2)31(38)24(4)32(39)33(6,7)28(41-29(36)14-9-8-10-17-34)19-30(37)40-27(16-15-21)23(3)18-26-20-42-25(5)35-26/h11,13,15,18,20,22,24,27-28,31,38H,8-10,12,14,16-17,19,34H2,1-7H3/t22-,24+,27-,28-,31-/m0/s1
InChIKeyIQYIHLQCLXXNDB-DFYLJQCOSA-N
MW602.84 g/mol
LogP6.11
Rot. Bonds8

About [(4S,7R,8S,9S,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-oxacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate

[(4S,7R,8S,9S,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-oxacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate (PubChem CID 123887099) has the molecular formula C33H50N2O6S and a molecular weight of 602.84 g/mol. Its IUPAC name is [(4S,7R,8S,9S,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-oxacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate.

Molecular Properties

Compound Name[(4S,7R,8S,9S,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-oxacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate
PubChem CID123887099
Molecular FormulaC33H50N2O6S
Molecular Weight602.84 g/mol
Exact Mass602.34
IUPAC Name[(4S,7R,8S,9S,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-oxacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate
SMILESCC1=CC[C@@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](OC(=O)CCCCCN)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C=CC1
InChIInChI=1S/C33H50N2O6S/c1-21-12-11-13-22(2)31(38)24(4)32(39)33(6,7)28(41-29(36)14-9-8-10-17-34)19-30(37)40-27(16-15-21)23(3)18-26-20-42-25(5)35-26/h11,13,15,18,20,22,24,27-28,31,38H,8-10,12,14,16-17,19,34H2,1-7H3/t22-,24+,27-,28-,31-/m0/s1
InChIKeyIQYIHLQCLXXNDB-DFYLJQCOSA-N
XLogP6.11
TPSA128.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.84
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4S,7R,8S,9S,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-oxacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate with MolForge

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Related Compounds

(4S,10E,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 70803671
(4S,7R,8S,9S,10Z,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione;(4S,7R,8S,9S,10Z,13Z,16S)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione;(4S,7R,8S,9S,10Z,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-oxacyclohexadeca-10,13-diene-2,6-dione
CID 160842066
(2R,7R,8S,9S,10E,13Z,16S)-2,4,8-trihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-dien-6-one
CID 58760979
(4S,7R,8S,9S,10E,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-oxacyclohexadec-10-ene-2,6-dione
CID 58810580
2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;[(4S,7R,8S,9S,10Z,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]-2,6-dioxo-1-azacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate
CID 157089729
2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;[(4S,7R,8S,9S,10Z,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]-2,6-dioxo-1-azacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate
CID 157089730
[(4R,7S,8R,9R,10Z,13Z,16R)-16-[(E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8-hydroxy-5,5,7,9,13-pentamethyl-2,6-dioxo-1-oxacyclohexadeca-10,13-dien-4-yl] 6-[2-[[(1S,3R,6S,8R,11S,13S,16S,18S,21S,23S,26S,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-[[2-[[6-[[(4S,7R,8S,9S,10Z,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]-2,6-dioxo-1-oxacyclohexadeca-10,13-dien-4-yl]oxy]-6-oxohexyl]carbamoyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]sulfanylmethyl]butanoylamino]hexanoate
CID 158447457
(4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 70803679
(7S,10R,11S,13E)-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]heptadec-13-ene-5,9-dione
CID 89109858
(4S,7R,8S,9S,16S)-16-[1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 91001253
(4S,7R,8S,9S,10E,13E)-16-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 59732511
(4R,7R,8S,9S,10Z,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one;(4R,7R,8S,9S,10Z,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-oxa-6-thiacyclohexadeca-10,13-dien-2-one
CID 158547975

Frequently Asked Questions

What is the IUPAC name of [(4S,7R,8S,9S,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-oxacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate?
The IUPAC name of [(4S,7R,8S,9S,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-oxacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate (CID 123887099) is [(4S,7R,8S,9S,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-oxacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate.
What is the SMILES notation for [(4S,7R,8S,9S,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-oxacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate?
The canonical SMILES for [(4S,7R,8S,9S,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-oxacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate is CC1=CC[C@@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](OC(=O)CCCCCN)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C=CC1.
What is the InChIKey of [(4S,7R,8S,9S,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-oxacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate?
The InChIKey is IQYIHLQCLXXNDB-DFYLJQCOSA-N. The full InChI is InChI=1S/C33H50N2O6S/c1-21-12-11-13-22(2)31(38)24(4)32(39)33(6,7)28(41-29(36)14-9-8-10-17-34)19-30(37)40-27(16-15-21)23(3)18-26-20-42-25(5)35-26/h11,13,15,18,20,22,24,27-28,31,38H,8-10,12,14,16-17,19,34H2,1-7H3/t22-,24+,27-,28-,31-/m0/s1.
What are the key properties of [(4S,7R,8S,9S,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-oxacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate?
[(4S,7R,8S,9S,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-oxacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate has a molecular weight of 602.84 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7R,8S,9S,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-oxacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate is sourced from PubChem (CID 123887099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).