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

C28H38FNO6S — CID 59890411

IUPAC(1S,3S,11S,16R)-3-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC1CCC[C@@]2(C)O[C@H]2C[C@@H](c2ccc3sc(CF)nc3c2)OC(=O)CC(O)C(C)(C)C(=O)C(C)[C@H]1O
InChIInChI=1S/C28H38FNO6S/c1-15-7-6-10-28(5)22(36-28)12-19(17-8-9-20-18(11-17)30-23(14-29)37-20)35-24(32)13-21(31)27(3,4)26(34)16(2)25(15)33/h8-9,11,15-16,19,21-22,25,31,33H,6-7,10,12-14H2,1-5H3/t15?,16?,19-,21?,22-,25-,28+/m0/s1
InChIKeyBMKJSKJTEFOPGM-ZQVSVJNQSA-N
MW535.68 g/mol
LogP5.06
Rot. Bonds2

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

(1S,3S,11S,16R)-3-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 59890411) has the molecular formula C28H38FNO6S and a molecular weight of 535.68 g/mol. Its IUPAC name is (1S,3S,11S,16R)-3-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3S,11S,16R)-3-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID59890411
Molecular FormulaC28H38FNO6S
Molecular Weight535.68 g/mol
Exact Mass535.24
IUPAC Name(1S,3S,11S,16R)-3-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC1CCC[C@@]2(C)O[C@H]2C[C@@H](c2ccc3sc(CF)nc3c2)OC(=O)CC(O)C(C)(C)C(=O)C(C)[C@H]1O
InChIInChI=1S/C28H38FNO6S/c1-15-7-6-10-28(5)22(36-28)12-19(17-8-9-20-18(11-17)30-23(14-29)37-20)35-24(32)13-21(31)27(3,4)26(34)16(2)25(15)33/h8-9,11,15-16,19,21-22,25,31,33H,6-7,10,12-14H2,1-5H3/t15?,16?,19-,21?,22-,25-,28+/m0/s1
InChIKeyBMKJSKJTEFOPGM-ZQVSVJNQSA-N
XLogP5.06
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 11284169
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 9806054
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 11168304
(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(1,3-benzothiazol-2-yl)prop-1-en-2-yl]-17,17-difluoro-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;hydrate
CID 168331091
7,11-Dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 9937237
7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 58657366
(13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 58657368
(8S,13Z,16S)-16-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 59890428
(4Z,7S,11S,14R,15S,16S)-4-fluoro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione
CID 69956825
(4E,7S,11S,14R,15S,16S)-4-fluoro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione
CID 69957382
4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 72384098
16-Fluoro-7,11-dihydroxy-8,8,10,12-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 85327072

Frequently Asked Questions

What is the IUPAC name of (1S,3S,11S,16R)-3-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3S,11S,16R)-3-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 59890411) is (1S,3S,11S,16R)-3-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,3S,11S,16R)-3-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3S,11S,16R)-3-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CC1CCC[C@@]2(C)O[C@H]2C[C@@H](c2ccc3sc(CF)nc3c2)OC(=O)CC(O)C(C)(C)C(=O)C(C)[C@H]1O.
What is the InChIKey of (1S,3S,11S,16R)-3-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is BMKJSKJTEFOPGM-ZQVSVJNQSA-N. The full InChI is InChI=1S/C28H38FNO6S/c1-15-7-6-10-28(5)22(36-28)12-19(17-8-9-20-18(11-17)30-23(14-29)37-20)35-24(32)13-21(31)27(3,4)26(34)16(2)25(15)33/h8-9,11,15-16,19,21-22,25,31,33H,6-7,10,12-14H2,1-5H3/t15?,16?,19-,21?,22-,25-,28+/m0/s1.
What are the key properties of (1S,3S,11S,16R)-3-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3S,11S,16R)-3-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 535.68 g/mol, XLogP of 5.06, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,11S,16R)-3-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 59890411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).