(1S,3S,7S,10R,11S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C31H44N2O6S — CID 87999970

IUPAC(1S,3S,7S,10R,11S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC=CCC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(CN)nc3c2)C[C@@H]2O[C@]2(C)CCCC(C)[C@@H]1O
InChIInChI=1S/C31H44N2O6S/c1-6-7-10-20-28(36)18(2)9-8-13-31(5)25(39-31)15-22(38-27(35)16-24(34)30(3,4)29(20)37)19-11-12-23-21(14-19)33-26(17-32)40-23/h6,11-12,14,18,20,22,24-25,28,34,36H,1,7-10,13,15-17,32H2,2-5H3/t18?,20-,22+,24+,25+,28+,31-/m1/s1
InChIKeyFQQDAFJVMUNSRS-UZQJPPAQSA-N
MW572.77 g/mol
LogP5.00
Rot. Bonds5

About (1S,3S,7S,10R,11S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,7S,10R,11S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 87999970) has the molecular formula C31H44N2O6S and a molecular weight of 572.77 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3S,7S,10R,11S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID87999970
Molecular FormulaC31H44N2O6S
Molecular Weight572.77 g/mol
Exact Mass572.29
IUPAC Name(1S,3S,7S,10R,11S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC=CCC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(CN)nc3c2)C[C@@H]2O[C@]2(C)CCCC(C)[C@@H]1O
InChIInChI=1S/C31H44N2O6S/c1-6-7-10-20-28(36)18(2)9-8-13-31(5)25(39-31)15-22(38-27(35)16-24(34)30(3,4)29(20)37)19-11-12-23-21(14-19)33-26(17-32)40-23/h6,11-12,14,18,20,22,24-25,28,34,36H,1,7-10,13,15-17,32H2,2-5H3/t18?,20-,22+,24+,25+,28+,31-/m1/s1
InChIKeyFQQDAFJVMUNSRS-UZQJPPAQSA-N
XLogP5.00
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.77
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,3S,7S,10R,11S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,10R,11S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3S,7S,10R,11S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 87999970) is (1S,3S,7S,10R,11S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,3S,7S,10R,11S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3S,7S,10R,11S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C=CCC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(CN)nc3c2)C[C@@H]2O[C@]2(C)CCCC(C)[C@@H]1O.
What is the InChIKey of (1S,3S,7S,10R,11S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is FQQDAFJVMUNSRS-UZQJPPAQSA-N. The full InChI is InChI=1S/C31H44N2O6S/c1-6-7-10-20-28(36)18(2)9-8-13-31(5)25(39-31)15-22(38-27(35)16-24(34)30(3,4)29(20)37)19-11-12-23-21(14-19)33-26(17-32)40-23/h6,11-12,14,18,20,22,24-25,28,34,36H,1,7-10,13,15-17,32H2,2-5H3/t18?,20-,22+,24+,25+,28+,31-/m1/s1.
What are the key properties of (1S,3S,7S,10R,11S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3S,7S,10R,11S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 572.77 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S,10R,11S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 87999970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).