(4E,9S,10S,11R,14S)-10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-7-azacyclohexadec-4-ene-12,16-dione

C25H38N2O5S — CID 68538877

IUPAC(4E,9S,10S,11R,14S)-10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-7-azacyclohexadec-4-ene-12,16-dione
SMILESC/C(=C\c1csc(C)n1)C1C/C=C/CNC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C25H38N2O5S/c1-15(11-19-14-33-18(4)27-19)20-9-7-8-10-26-13-16(2)23(30)17(3)24(31)25(5,6)21(28)12-22(29)32-20/h7-8,11,14,16-17,20-21,23,26,28,30H,9-10,12-13H2,1-6H3/b8-7+,15-11+/t16-,17+,20?,21-,23-/m0/s1
InChIKeyDVKUKARCQVCYKT-AQLONGKOSA-N
MW478.66 g/mol
LogP3.30
Rot. Bonds2

About (4E,9S,10S,11R,14S)-10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-7-azacyclohexadec-4-ene-12,16-dione

(4E,9S,10S,11R,14S)-10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-7-azacyclohexadec-4-ene-12,16-dione (PubChem CID 68538877) has the molecular formula C25H38N2O5S and a molecular weight of 478.66 g/mol. Its IUPAC name is (4E,9S,10S,11R,14S)-10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-7-azacyclohexadec-4-ene-12,16-dione.

Molecular Properties

Compound Name(4E,9S,10S,11R,14S)-10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-7-azacyclohexadec-4-ene-12,16-dione
PubChem CID68538877
Molecular FormulaC25H38N2O5S
Molecular Weight478.66 g/mol
Exact Mass478.25
IUPAC Name(4E,9S,10S,11R,14S)-10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-7-azacyclohexadec-4-ene-12,16-dione
SMILESC/C(=C\c1csc(C)n1)C1C/C=C/CNC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C25H38N2O5S/c1-15(11-19-14-33-18(4)27-19)20-9-7-8-10-26-13-16(2)23(30)17(3)24(31)25(5,6)21(28)12-22(29)32-20/h7-8,11,14,16-17,20-21,23,26,28,30H,9-10,12-13H2,1-6H3/b8-7+,15-11+/t16-,17+,20?,21-,23-/m0/s1
InChIKeyDVKUKARCQVCYKT-AQLONGKOSA-N
XLogP3.30
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4E,9S,10S,11R,14S)-10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-7-azacyclohexadec-4-ene-12,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,9S,10S,11R,14S)-10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-7-azacyclohexadec-4-ene-12,16-dione?
The IUPAC name of (4E,9S,10S,11R,14S)-10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-7-azacyclohexadec-4-ene-12,16-dione (CID 68538877) is (4E,9S,10S,11R,14S)-10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-7-azacyclohexadec-4-ene-12,16-dione.
What is the SMILES notation for (4E,9S,10S,11R,14S)-10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-7-azacyclohexadec-4-ene-12,16-dione?
The canonical SMILES for (4E,9S,10S,11R,14S)-10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-7-azacyclohexadec-4-ene-12,16-dione is C/C(=C\c1csc(C)n1)C1C/C=C/CNC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.
What is the InChIKey of (4E,9S,10S,11R,14S)-10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-7-azacyclohexadec-4-ene-12,16-dione?
The InChIKey is DVKUKARCQVCYKT-AQLONGKOSA-N. The full InChI is InChI=1S/C25H38N2O5S/c1-15(11-19-14-33-18(4)27-19)20-9-7-8-10-26-13-16(2)23(30)17(3)24(31)25(5,6)21(28)12-22(29)32-20/h7-8,11,14,16-17,20-21,23,26,28,30H,9-10,12-13H2,1-6H3/b8-7+,15-11+/t16-,17+,20?,21-,23-/m0/s1.
What are the key properties of (4E,9S,10S,11R,14S)-10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-7-azacyclohexadec-4-ene-12,16-dione?
(4E,9S,10S,11R,14S)-10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-7-azacyclohexadec-4-ene-12,16-dione has a molecular weight of 478.66 g/mol, XLogP of 3.30, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,9S,10S,11R,14S)-10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-7-azacyclohexadec-4-ene-12,16-dione is sourced from PubChem (CID 68538877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).