(4Z,9S,10S,11R,14S)-10,14-dihydroxy-5,9,11,13,13-pentamethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-8-azacyclohexadec-4-ene-12,16-dione

C26H40N2O5S — CID 68539424

IUPAC(4Z,9S,10S,11R,14S)-10,14-dihydroxy-5,9,11,13,13-pentamethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-8-azacyclohexadec-4-ene-12,16-dione
SMILESC/C1=C/CC(/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H](O)[C@H](C)NCC1
InChIInChI=1S/C26H40N2O5S/c1-15-8-9-21(16(2)12-20-14-34-19(5)28-20)33-23(30)13-22(29)26(6,7)25(32)17(3)24(31)18(4)27-11-10-15/h8,12,14,17-18,21-22,24,27,29,31H,9-11,13H2,1-7H3/b15-8-,16-12+/t17-,18+,21?,22+,24+/m1/s1
InChIKeyLPQOWKIXUVVLHI-OMAYBZIXSA-N
MW492.68 g/mol
LogP3.83
Rot. Bonds2

About (4Z,9S,10S,11R,14S)-10,14-dihydroxy-5,9,11,13,13-pentamethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-8-azacyclohexadec-4-ene-12,16-dione

(4Z,9S,10S,11R,14S)-10,14-dihydroxy-5,9,11,13,13-pentamethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-8-azacyclohexadec-4-ene-12,16-dione (PubChem CID 68539424) has the molecular formula C26H40N2O5S and a molecular weight of 492.68 g/mol. Its IUPAC name is (4Z,9S,10S,11R,14S)-10,14-dihydroxy-5,9,11,13,13-pentamethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-8-azacyclohexadec-4-ene-12,16-dione.

Molecular Properties

Compound Name(4Z,9S,10S,11R,14S)-10,14-dihydroxy-5,9,11,13,13-pentamethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-8-azacyclohexadec-4-ene-12,16-dione
PubChem CID68539424
Molecular FormulaC26H40N2O5S
Molecular Weight492.68 g/mol
Exact Mass492.27
IUPAC Name(4Z,9S,10S,11R,14S)-10,14-dihydroxy-5,9,11,13,13-pentamethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-8-azacyclohexadec-4-ene-12,16-dione
SMILESC/C1=C/CC(/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H](O)[C@H](C)NCC1
InChIInChI=1S/C26H40N2O5S/c1-15-8-9-21(16(2)12-20-14-34-19(5)28-20)33-23(30)13-22(29)26(6,7)25(32)17(3)24(31)18(4)27-11-10-15/h8,12,14,17-18,21-22,24,27,29,31H,9-11,13H2,1-7H3/b15-8-,16-12+/t17-,18+,21?,22+,24+/m1/s1
InChIKeyLPQOWKIXUVVLHI-OMAYBZIXSA-N
XLogP3.83
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.68
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4Z,9S,10S,11R,14S)-10,14-dihydroxy-5,9,11,13,13-pentamethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-8-azacyclohexadec-4-ene-12,16-dione with MolForge

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Related Compounds

(4S,7R,8S,9S,10R,13Z,16S)-4,8,10-trihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 163106366
(13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59077231
(4S,7R,8S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59104617
(4R,7S,8R,9S,16R)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 169410170
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 87488846
(4S,7R,8S,9S,14Z,17S)-4,8,11,12-tetrahydroxy-5,5,7,9,14-pentamethyl-17-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacycloheptadec-14-ene-2,6-dione
CID 59097767
4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6,10-trione
CID 72968003
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,11,12,13-heptamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59887813
(4S,7R,8S,9S,16S)-4,8,12-trihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 90746058
(4S,7R,8S,9S,16S)-4,8,11,12-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 90895433
(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
(4S,7R,8S,9S,11E,16S)-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-11-ene-2,6-dione
CID 58594619

Frequently Asked Questions

What is the IUPAC name of (4Z,9S,10S,11R,14S)-10,14-dihydroxy-5,9,11,13,13-pentamethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-8-azacyclohexadec-4-ene-12,16-dione?
The IUPAC name of (4Z,9S,10S,11R,14S)-10,14-dihydroxy-5,9,11,13,13-pentamethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-8-azacyclohexadec-4-ene-12,16-dione (CID 68539424) is (4Z,9S,10S,11R,14S)-10,14-dihydroxy-5,9,11,13,13-pentamethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-8-azacyclohexadec-4-ene-12,16-dione.
What is the SMILES notation for (4Z,9S,10S,11R,14S)-10,14-dihydroxy-5,9,11,13,13-pentamethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-8-azacyclohexadec-4-ene-12,16-dione?
The canonical SMILES for (4Z,9S,10S,11R,14S)-10,14-dihydroxy-5,9,11,13,13-pentamethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-8-azacyclohexadec-4-ene-12,16-dione is C/C1=C/CC(/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H](O)[C@H](C)NCC1.
What is the InChIKey of (4Z,9S,10S,11R,14S)-10,14-dihydroxy-5,9,11,13,13-pentamethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-8-azacyclohexadec-4-ene-12,16-dione?
The InChIKey is LPQOWKIXUVVLHI-OMAYBZIXSA-N. The full InChI is InChI=1S/C26H40N2O5S/c1-15-8-9-21(16(2)12-20-14-34-19(5)28-20)33-23(30)13-22(29)26(6,7)25(32)17(3)24(31)18(4)27-11-10-15/h8,12,14,17-18,21-22,24,27,29,31H,9-11,13H2,1-7H3/b15-8-,16-12+/t17-,18+,21?,22+,24+/m1/s1.
What are the key properties of (4Z,9S,10S,11R,14S)-10,14-dihydroxy-5,9,11,13,13-pentamethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-8-azacyclohexadec-4-ene-12,16-dione?
(4Z,9S,10S,11R,14S)-10,14-dihydroxy-5,9,11,13,13-pentamethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-8-azacyclohexadec-4-ene-12,16-dione has a molecular weight of 492.68 g/mol, XLogP of 3.83, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,9S,10S,11R,14S)-10,14-dihydroxy-5,9,11,13,13-pentamethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-8-azacyclohexadec-4-ene-12,16-dione is sourced from PubChem (CID 68539424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).