(1S,3S,7R,10R,11S,12S,16R)-7,11-dihydroxy-10,12,16-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

C25H38N2O5S — CID 123638949

IUPAC(1S,3S,7R,10R,11S,12S,16R)-7,11-dihydroxy-10,12,16-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC(=Cc1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C[C@@H](O)CC(=O)N1
InChIInChI=1S/C25H38N2O5S/c1-14-7-6-8-25(5)22(32-25)12-20(15(2)9-18-13-33-17(4)26-18)27-23(30)11-19(28)10-21(29)16(3)24(14)31/h9,13-14,16,19-20,22,24,28,31H,6-8,10-12H2,1-5H3,(H,27,30)/t14-,16-,19+,20-,22-,24-,25+/m0/s1
InChIKeyOULTYKVANHCBHE-UJPAYEMISA-N
MW478.66 g/mol
LogP3.41
Rot. Bonds2

About (1S,3S,7R,10R,11S,12S,16R)-7,11-dihydroxy-10,12,16-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,7R,10R,11S,12S,16R)-7,11-dihydroxy-10,12,16-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 123638949) has the molecular formula C25H38N2O5S and a molecular weight of 478.66 g/mol. Its IUPAC name is (1S,3S,7R,10R,11S,12S,16R)-7,11-dihydroxy-10,12,16-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3S,7R,10R,11S,12S,16R)-7,11-dihydroxy-10,12,16-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID123638949
Molecular FormulaC25H38N2O5S
Molecular Weight478.66 g/mol
Exact Mass478.25
IUPAC Name(1S,3S,7R,10R,11S,12S,16R)-7,11-dihydroxy-10,12,16-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC(=Cc1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C[C@@H](O)CC(=O)N1
InChIInChI=1S/C25H38N2O5S/c1-14-7-6-8-25(5)22(32-25)12-20(15(2)9-18-13-33-17(4)26-18)27-23(30)11-19(28)10-21(29)16(3)24(14)31/h9,13-14,16,19-20,22,24,28,31H,6-8,10-12H2,1-5H3,(H,27,30)/t14-,16-,19+,20-,22-,24-,25+/m0/s1
InChIKeyOULTYKVANHCBHE-UJPAYEMISA-N
XLogP3.41
TPSA112.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,3S,7R,10R,11S,12S,16R)-7,11-dihydroxy-10,12,16-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3S,7R,10R,11S,12S,16R)-7,11-dihydroxy-10,12,16-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 90394028
(1S,3S,7S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 87555727
(1S,7S,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 59922080
(1S,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]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 91359441
(1S,3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 87381209
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 10143405
(3S,7S,10R,11S,12S)-3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 87797925
(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-11-propan-2-yloxy-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 140928289
3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 142651823
(4S,7R,8S,9S,13R,14S,16S)-4,8,14-trihydroxy-13-iodo-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione
CID 66837244
(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 125463313
7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 22978685

Frequently Asked Questions

What is the IUPAC name of (1S,3S,7R,10R,11S,12S,16R)-7,11-dihydroxy-10,12,16-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3S,7R,10R,11S,12S,16R)-7,11-dihydroxy-10,12,16-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 123638949) is (1S,3S,7R,10R,11S,12S,16R)-7,11-dihydroxy-10,12,16-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,3S,7R,10R,11S,12S,16R)-7,11-dihydroxy-10,12,16-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3S,7R,10R,11S,12S,16R)-7,11-dihydroxy-10,12,16-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is CC(=Cc1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C[C@@H](O)CC(=O)N1.
What is the InChIKey of (1S,3S,7R,10R,11S,12S,16R)-7,11-dihydroxy-10,12,16-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is OULTYKVANHCBHE-UJPAYEMISA-N. The full InChI is InChI=1S/C25H38N2O5S/c1-14-7-6-8-25(5)22(32-25)12-20(15(2)9-18-13-33-17(4)26-18)27-23(30)11-19(28)10-21(29)16(3)24(14)31/h9,13-14,16,19-20,22,24,28,31H,6-8,10-12H2,1-5H3,(H,27,30)/t14-,16-,19+,20-,22-,24-,25+/m0/s1.
What are the key properties of (1S,3S,7R,10R,11S,12S,16R)-7,11-dihydroxy-10,12,16-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3S,7R,10R,11S,12S,16R)-7,11-dihydroxy-10,12,16-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 478.66 g/mol, XLogP of 3.41, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7R,10R,11S,12S,16R)-7,11-dihydroxy-10,12,16-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 123638949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).