(4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,9-trimethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione

C29H38FNO5S — CID 10143244

IUPAC(4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,9-trimethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C/C=C(/F)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C29H38FNO5S/c1-6-8-21-27(34)17(2)9-7-10-20(30)12-13-23(19-11-14-24-22(15-19)31-18(3)37-24)36-26(33)16-25(32)29(4,5)28(21)35/h6,11-12,14-15,17,21,23,25,27,32,34H,1,7-10,13,16H2,2-5H3/b20-12+/t17-,21+,23-,25-,27-/m0/s1
InChIKeyBTISUNZNSCCPRK-MPGPNWIOSA-N
MW531.69 g/mol
LogP6.15
Rot. Bonds3

About (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,9-trimethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,9-trimethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 10143244) has the molecular formula C29H38FNO5S and a molecular weight of 531.69 g/mol. Its IUPAC name is (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,9-trimethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,9-trimethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID10143244
Molecular FormulaC29H38FNO5S
Molecular Weight531.69 g/mol
Exact Mass531.25
IUPAC Name(4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,9-trimethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C/C=C(/F)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C29H38FNO5S/c1-6-8-21-27(34)17(2)9-7-10-20(30)12-13-23(19-11-14-24-22(15-19)31-18(3)37-24)36-26(33)16-25(32)29(4,5)28(21)35/h6,11-12,14-15,17,21,23,25,27,32,34H,1,7-10,13,16H2,2-5H3/b20-12+/t17-,21+,23-,25-,27-/m0/s1
InChIKeyBTISUNZNSCCPRK-MPGPNWIOSA-N
XLogP6.15
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.69
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,9-trimethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione with MolForge

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Related Compounds

Sagopilone
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,9-trimethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,9-trimethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 10143244) is (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,9-trimethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,9-trimethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,9-trimethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione is C=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C/C=C(/F)CCC[C@H](C)[C@@H]1O.
What is the InChIKey of (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,9-trimethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is BTISUNZNSCCPRK-MPGPNWIOSA-N. The full InChI is InChI=1S/C29H38FNO5S/c1-6-8-21-27(34)17(2)9-7-10-20(30)12-13-23(19-11-14-24-22(15-19)31-18(3)37-24)36-26(33)16-25(32)29(4,5)28(21)35/h6,11-12,14-15,17,21,23,25,27,32,34H,1,7-10,13,16H2,2-5H3/b20-12+/t17-,21+,23-,25-,27-/m0/s1.
What are the key properties of (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,9-trimethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,9-trimethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 531.69 g/mol, XLogP of 6.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,9-trimethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 10143244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).