(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione

C27H36N2O5S2 — CID 11519409

IUPAC(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESC/C1=C/C[C@@H](c2csc(-c3csc(C)n3)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)/C=C\C1
InChIInChI=1S/C27H36N2O5S2/c1-15-8-7-9-16(2)24(32)17(3)25(33)27(5,6)22(30)12-23(31)34-21(11-10-15)19-13-36-26(29-19)20-14-35-18(4)28-20/h7,9-10,13-14,16-17,21-22,24,30,32H,8,11-12H2,1-6H3/b9-7-,15-10-/t16-,17+,21-,22-,24-/m0/s1
InChIKeyUEJCKGXANKGBFZ-XHIKHYPXSA-N
MW532.73 g/mol
LogP5.44
Rot. Bonds2

About (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-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-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 11519409) has the molecular formula C27H36N2O5S2 and a molecular weight of 532.73 g/mol. Its IUPAC name is (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione
PubChem CID11519409
Molecular FormulaC27H36N2O5S2
Molecular Weight532.73 g/mol
Exact Mass532.21
IUPAC Name(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESC/C1=C/C[C@@H](c2csc(-c3csc(C)n3)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)/C=C\C1
InChIInChI=1S/C27H36N2O5S2/c1-15-8-7-9-16(2)24(32)17(3)25(33)27(5,6)22(30)12-23(31)34-21(11-10-15)19-13-36-26(29-19)20-14-35-18(4)28-20/h7,9-10,13-14,16-17,21-22,24,30,32H,8,11-12H2,1-6H3/b9-7-,15-10-/t16-,17+,21-,22-,24-/m0/s1
InChIKeyUEJCKGXANKGBFZ-XHIKHYPXSA-N
XLogP5.44
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione with MolForge

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Related Compounds

(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 10718437
(4R,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59906138
(4R,7S,8R,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 90880826
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[3-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 118141708
(4R,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione;methane
CID 158398814
(4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione;(4S,7R,8S,9S,11E,13Z,16S)-16-[(E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 162004238
(4S,7R,8R,13Z,16S)-4,8-dihydroxy-5,5,7,13-tetramethyl-9-methylidene-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 163527811
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(1R)-1-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 163588315
(4S,7R,9S,13Z,16R)-4,6,8-trihydroxy-16-iodo-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-en-2-one
CID 163693149
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 164155145
(4R,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(2S,3S)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10672814
(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 11655321

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 11519409) is (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione is C/C1=C/C[C@@H](c2csc(-c3csc(C)n3)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)/C=C\C1.
What is the InChIKey of (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The InChIKey is UEJCKGXANKGBFZ-XHIKHYPXSA-N. The full InChI is InChI=1S/C27H36N2O5S2/c1-15-8-7-9-16(2)24(32)17(3)25(33)27(5,6)22(30)12-23(31)34-21(11-10-15)19-13-36-26(29-19)20-14-35-18(4)28-20/h7,9-10,13-14,16-17,21-22,24,30,32H,8,11-12H2,1-6H3/b9-7-,15-10-/t16-,17+,21-,22-,24-/m0/s1.
What are the key properties of (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-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-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 532.73 g/mol, XLogP of 5.44, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 11519409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).