(3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-amino-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbut-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid

C27H44N2O7S — CID 58720246

IUPAC(3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-amino-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbut-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid
SMILESC/C(=C\c1csc(CO)n1)[C@@H](N)C[C@@H]1O[C@]1(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O
InChIInChI=1S/C27H44N2O7S/c1-15(24(34)17(3)25(35)26(4,5)20(31)12-23(32)33)8-7-9-27(6)21(36-27)11-19(28)16(2)10-18-14-37-22(13-30)29-18/h10,14-15,17,19-21,24,30-31,34H,7-9,11-13,28H2,1-6H3,(H,32,33)/b16-10+/t15-,17+,19-,20-,21-,24-,27+/m0/s1
InChIKeyGSYAHPROIVCPMB-RGJAOAFDSA-N
MW540.72 g/mol
LogP3.15
Rot. Bonds16

About (3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-amino-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbut-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid

(3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-amino-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbut-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid (PubChem CID 58720246) has the molecular formula C27H44N2O7S and a molecular weight of 540.72 g/mol. Its IUPAC name is (3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-amino-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbut-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid.

Molecular Properties

Compound Name(3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-amino-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbut-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid
PubChem CID58720246
Molecular FormulaC27H44N2O7S
Molecular Weight540.72 g/mol
Exact Mass540.29
IUPAC Name(3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-amino-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbut-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid
SMILESC/C(=C\c1csc(CO)n1)[C@@H](N)C[C@@H]1O[C@]1(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O
InChIInChI=1S/C27H44N2O7S/c1-15(24(34)17(3)25(35)26(4,5)20(31)12-23(32)33)8-7-9-27(6)21(36-27)11-19(28)16(2)10-18-14-37-22(13-30)29-18/h10,14-15,17,19-21,24,30-31,34H,7-9,11-13,28H2,1-6H3,(H,32,33)/b16-10+/t15-,17+,19-,20-,21-,24-,27+/m0/s1
InChIKeyGSYAHPROIVCPMB-RGJAOAFDSA-N
XLogP3.15
TPSA166.50 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.72
LogP ≤ 53.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-amino-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbut-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-amino-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbut-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid?
The IUPAC name of (3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-amino-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbut-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid (CID 58720246) is (3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-amino-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbut-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid.
What is the SMILES notation for (3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-amino-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbut-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid?
The canonical SMILES for (3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-amino-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbut-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid is C/C(=C\c1csc(CO)n1)[C@@H](N)C[C@@H]1O[C@]1(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-amino-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbut-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid?
The InChIKey is GSYAHPROIVCPMB-RGJAOAFDSA-N. The full InChI is InChI=1S/C27H44N2O7S/c1-15(24(34)17(3)25(35)26(4,5)20(31)12-23(32)33)8-7-9-27(6)21(36-27)11-19(28)16(2)10-18-14-37-22(13-30)29-18/h10,14-15,17,19-21,24,30-31,34H,7-9,11-13,28H2,1-6H3,(H,32,33)/b16-10+/t15-,17+,19-,20-,21-,24-,27+/m0/s1.
What are the key properties of (3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-amino-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbut-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid?
(3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-amino-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbut-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid has a molecular weight of 540.72 g/mol, XLogP of 3.15, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-amino-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbut-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid is sourced from PubChem (CID 58720246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).