(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E,4Z)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

C28H44N2O5S — CID 160664331

IUPAC(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E,4Z)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC1=NC/C(=C/C=C(\C)[C@@H]2C[C@@H]3O[C@]3(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N2)S1
InChIInChI=1S/C28H44N2O5S/c1-16(10-11-20-15-29-19(4)36-20)21-13-23-28(7,35-23)12-8-9-17(2)25(33)18(3)26(34)27(5,6)22(31)14-24(32)30-21/h10-11,17-18,21-23,25,31,33H,8-9,12-15H2,1-7H3,(H,30,32)/b16-10+,20-11-/t17-,18+,21-,22-,23-,25-,28+/m0/s1
InChIKeyRMBZIDSGTIRCGA-VLVNKTCTSA-N
MW520.74 g/mol
LogP4.18
Rot. Bonds2

About (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E,4Z)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E,4Z)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 160664331) has the molecular formula C28H44N2O5S and a molecular weight of 520.74 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E,4Z)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E,4Z)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID160664331
Molecular FormulaC28H44N2O5S
Molecular Weight520.74 g/mol
Exact Mass520.30
IUPAC Name(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E,4Z)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC1=NC/C(=C/C=C(\C)[C@@H]2C[C@@H]3O[C@]3(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N2)S1
InChIInChI=1S/C28H44N2O5S/c1-16(10-11-20-15-29-19(4)36-20)21-13-23-28(7,35-23)12-8-9-17(2)25(33)18(3)26(34)27(5,6)22(31)14-24(32)30-21/h10-11,17-18,21-23,25,31,33H,8-9,12-15H2,1-7H3,(H,30,32)/b16-10+,20-11-/t17-,18+,21-,22-,23-,25-,28+/m0/s1
InChIKeyRMBZIDSGTIRCGA-VLVNKTCTSA-N
XLogP4.18
TPSA111.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.74
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E,4Z)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Related Compounds

3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 18343642
(4S,7R,8S,9S,13R,14R,16S)-4,8,13,14-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[(E)-2-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethenyl]-azacyclohexadecane-2,6-dione
CID 59070256
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E,4E)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 59747326
(4S,7R,8S,9S,13R,14R,16S)-4,8,13,14-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethenyl]-azacyclohexadecane-2,6-dione
CID 90845474
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 91054717
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 91573893
(10R)-11-hydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 142456575
(10R,11S)-11-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-[(2R)-2-methyl-2,3-dihydrothiophen-4-yl]prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 163685523

Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E,4Z)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E,4Z)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 160664331) is (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E,4Z)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E,4Z)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E,4Z)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is CC1=NC/C(=C/C=C(\C)[C@@H]2C[C@@H]3O[C@]3(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N2)S1.
What is the InChIKey of (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E,4Z)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is RMBZIDSGTIRCGA-VLVNKTCTSA-N. The full InChI is InChI=1S/C28H44N2O5S/c1-16(10-11-20-15-29-19(4)36-20)21-13-23-28(7,35-23)12-8-9-17(2)25(33)18(3)26(34)27(5,6)22(31)14-24(32)30-21/h10-11,17-18,21-23,25,31,33H,8-9,12-15H2,1-7H3,(H,30,32)/b16-10+,20-11-/t17-,18+,21-,22-,23-,25-,28+/m0/s1.
What are the key properties of (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E,4Z)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E,4Z)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 520.74 g/mol, XLogP of 4.18, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E,4Z)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 160664331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).