(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

C27H43NO6S — CID 158398814

IUPAC(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
SMILESC.Cc1nc(C2OC2(C)[C@@H]2C/C=C\CCC[C@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O2)cs1
InChIInChI=1S/C26H39NO6S.CH4/c1-15-11-9-7-8-10-12-20(26(6)24(33-26)18-14-34-17(3)27-18)32-21(29)13-19(28)25(4,5)23(31)16(2)22(15)30;/h8,10,14-16,19-20,22,24,28,30H,7,9,11-13H2,1-6H3;1H4/b10-8-;/t15-,16-,19+,20-,22+,24?,26?;/m0./s1
InChIKeyGXVUCFZLDAENCW-WMGXBFHSSA-N
MW509.71 g/mol
LogP4.94
Rot. Bonds2

About (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

(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 (PubChem CID 158398814) has the molecular formula C27H43NO6S and a molecular weight of 509.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158398814
Molecular FormulaC27H43NO6S
Molecular Weight509.71 g/mol
Exact Mass509.28
IUPAC Name(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
SMILESC.Cc1nc(C2OC2(C)[C@@H]2C/C=C\CCC[C@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O2)cs1
InChIInChI=1S/C26H39NO6S.CH4/c1-15-11-9-7-8-10-12-20(26(6)24(33-26)18-14-34-17(3)27-18)32-21(29)13-19(28)25(4,5)23(31)16(2)22(15)30;/h8,10,14-16,19-20,22,24,28,30H,7,9,11-13H2,1-6H3;1H4/b10-8-;/t15-,16-,19+,20-,22+,24?,26?;/m0./s1
InChIKeyGXVUCFZLDAENCW-WMGXBFHSSA-N
XLogP4.94
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.71
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.Cc1nc(C2OC2(C)[C@@H]2C/C=C\CCC[C@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O2)cs1.
What is the InChIKey of (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?
The InChIKey is GXVUCFZLDAENCW-WMGXBFHSSA-N. The full InChI is InChI=1S/C26H39NO6S.CH4/c1-15-11-9-7-8-10-12-20(26(6)24(33-26)18-14-34-17(3)27-18)32-21(29)13-19(28)25(4,5)23(31)16(2)22(15)30;/h8,10,14-16,19-20,22,24,28,30H,7,9,11-13H2,1-6H3;1H4/b10-8-;/t15-,16-,19+,20-,22+,24?,26?;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 509.71 g/mol, XLogP of 4.94, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158398814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).