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

C27H42N4O6S — CID 11146052

IUPAC(3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid
SMILESC/C(=C\c1csc(C)n1)[C@H](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)N=[N+]=[N-]
InChIInChI=1S/C27H42N4O6S/c1-15(24(35)17(3)25(36)26(5,6)21(32)13-23(33)34)9-8-10-27(7)22(37-27)12-20(30-31-28)16(2)11-19-14-38-18(4)29-19/h11,14-15,17,20-22,24,32,35H,8-10,12-13H2,1-7H3,(H,33,34)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
InChIKeyHSPDUMHVVMJWKK-PVYNADRNSA-N
MW550.72 g/mol
LogP5.32
Rot. Bonds16

About (3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-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-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid (PubChem CID 11146052) has the molecular formula C27H42N4O6S and a molecular weight of 550.72 g/mol. Its IUPAC name is (3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-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-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid
PubChem CID11146052
Molecular FormulaC27H42N4O6S
Molecular Weight550.72 g/mol
Exact Mass550.28
IUPAC Name(3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid
SMILESC/C(=C\c1csc(C)n1)[C@H](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)N=[N+]=[N-]
InChIInChI=1S/C27H42N4O6S/c1-15(24(35)17(3)25(36)26(5,6)21(32)13-23(33)34)9-8-10-27(7)22(37-27)12-20(30-31-28)16(2)11-19-14-38-18(4)29-19/h11,14-15,17,20-22,24,32,35H,8-10,12-13H2,1-7H3,(H,33,34)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
InChIKeyHSPDUMHVVMJWKK-PVYNADRNSA-N
XLogP5.32
TPSA169.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-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-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid (CID 11146052) is (3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-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-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-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-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid is C/C(=C\c1csc(C)n1)[C@H](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)N=[N+]=[N-].
What is the InChIKey of (3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid?
The InChIKey is HSPDUMHVVMJWKK-PVYNADRNSA-N. The full InChI is InChI=1S/C27H42N4O6S/c1-15(24(35)17(3)25(36)26(5,6)21(32)13-23(33)34)9-8-10-27(7)22(37-27)12-20(30-31-28)16(2)11-19-14-38-18(4)29-19/h11,14-15,17,20-22,24,32,35H,8-10,12-13H2,1-7H3,(H,33,34)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1.
What are the key properties of (3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-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-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid has a molecular weight of 550.72 g/mol, XLogP of 5.32, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid is sourced from PubChem (CID 11146052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).