(4S,7R,8S,9S,13Z,16S)-16-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-fluoroethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione

C26H39FN2O5S — CID 68810570

IUPAC(4S,7R,8S,9S,13Z,16S)-16-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-fluoroethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C1=C/C[C@@H](C(F)=Cc2csc(CN)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
InChIInChI=1S/C26H39FN2O5S/c1-15-7-6-8-16(2)24(32)17(3)25(33)26(4,5)21(30)12-23(31)34-20(10-9-15)19(27)11-18-14-35-22(13-28)29-18/h9,11,14,16-17,20-21,24,30,32H,6-8,10,12-13,28H2,1-5H3/b15-9-,19-11?/t16-,17+,20-,21-,24-/m0/s1
InChIKeyZAKDNORFDZJHNF-ZDTZZOLRSA-N
MW510.67 g/mol
LogP4.32
Rot. Bonds3

About (4S,7R,8S,9S,13Z,16S)-16-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-fluoroethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9S,13Z,16S)-16-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-fluoroethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 68810570) has the molecular formula C26H39FN2O5S and a molecular weight of 510.67 g/mol. Its IUPAC name is (4S,7R,8S,9S,13Z,16S)-16-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-fluoroethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,13Z,16S)-16-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-fluoroethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID68810570
Molecular FormulaC26H39FN2O5S
Molecular Weight510.67 g/mol
Exact Mass510.26
IUPAC Name(4S,7R,8S,9S,13Z,16S)-16-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-fluoroethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C1=C/C[C@@H](C(F)=Cc2csc(CN)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
InChIInChI=1S/C26H39FN2O5S/c1-15-7-6-8-16(2)24(32)17(3)25(33)26(4,5)21(30)12-23(31)34-20(10-9-15)19(27)11-18-14-35-22(13-28)29-18/h9,11,14,16-17,20-21,24,30,32H,6-8,10,12-13,28H2,1-5H3/b15-9-,19-11?/t16-,17+,20-,21-,24-/m0/s1
InChIKeyZAKDNORFDZJHNF-ZDTZZOLRSA-N
XLogP4.32
TPSA122.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.67
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,13Z,16S)-16-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-fluoroethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13Z,16S)-16-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-fluoroethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,13Z,16S)-16-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-fluoroethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 68810570) is (4S,7R,8S,9S,13Z,16S)-16-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-fluoroethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,13Z,16S)-16-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-fluoroethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,13Z,16S)-16-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-fluoroethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione is C/C1=C/C[C@@H](C(F)=Cc2csc(CN)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1.
What is the InChIKey of (4S,7R,8S,9S,13Z,16S)-16-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-fluoroethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is ZAKDNORFDZJHNF-ZDTZZOLRSA-N. The full InChI is InChI=1S/C26H39FN2O5S/c1-15-7-6-8-16(2)24(32)17(3)25(33)26(4,5)21(30)12-23(31)34-20(10-9-15)19(27)11-18-14-35-22(13-28)29-18/h9,11,14,16-17,20-21,24,30,32H,6-8,10,12-13,28H2,1-5H3/b15-9-,19-11?/t16-,17+,20-,21-,24-/m0/s1.
What are the key properties of (4S,7R,8S,9S,13Z,16S)-16-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-fluoroethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,7R,8S,9S,13Z,16S)-16-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-fluoroethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 510.67 g/mol, XLogP of 4.32, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,13Z,16S)-16-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-fluoroethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 68810570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).