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

C30H41NO7S — CID 11192225

IUPAC(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(CO)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C30H41NO7S/c1-6-8-19-27(35)17(2)9-7-12-30(5)24(38-30)14-21(37-26(34)15-23(33)29(3,4)28(19)36)18-10-11-22-20(13-18)31-25(16-32)39-22/h6,10-11,13,17,19,21,23-24,27,32-33,35H,1,7-9,12,14-16H2,2-5H3/t17-,19+,21-,23-,24-,27-,30+/m0/s1
InChIKeyRYXPXDHNOBWLCH-WBMGFUSLSA-N
MW559.73 g/mol
LogP4.64
Rot. Bonds4

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

(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 11192225) has the molecular formula C30H41NO7S and a molecular weight of 559.73 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID11192225
Molecular FormulaC30H41NO7S
Molecular Weight559.73 g/mol
Exact Mass559.26
IUPAC Name(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(CO)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C30H41NO7S/c1-6-8-19-27(35)17(2)9-7-12-30(5)24(38-30)14-21(37-26(34)15-23(33)29(3,4)28(19)36)18-10-11-22-20(13-18)31-25(16-32)39-22/h6,10-11,13,17,19,21,23-24,27,32-33,35H,1,7-9,12,14-16H2,2-5H3/t17-,19+,21-,23-,24-,27-,30+/m0/s1
InChIKeyRYXPXDHNOBWLCH-WBMGFUSLSA-N
XLogP4.64
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.73
LogP ≤ 54.64
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,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-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,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 11192225) is (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(CO)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O.
What is the InChIKey of (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is RYXPXDHNOBWLCH-WBMGFUSLSA-N. The full InChI is InChI=1S/C30H41NO7S/c1-6-8-19-27(35)17(2)9-7-12-30(5)24(38-30)14-21(37-26(34)15-23(33)29(3,4)28(19)36)18-10-11-22-20(13-18)31-25(16-32)39-22/h6,10-11,13,17,19,21,23-24,27,32-33,35H,1,7-9,12,14-16H2,2-5H3/t17-,19+,21-,23-,24-,27-,30+/m0/s1.
What are the key properties of (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 559.73 g/mol, XLogP of 4.64, 4 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,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 11192225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).