(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

C30H48N2O5S — CID 140928289

IUPAC(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
SMILESC/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](OC(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
InChIInChI=1S/C30H48N2O5S/c1-17(2)36-27-18(3)11-10-12-30(9)25(37-30)14-23(19(4)13-22-16-38-21(6)31-22)32-26(34)15-24(33)29(7,8)28(35)20(27)5/h13,16-18,20,23-25,27,33H,10-12,14-15H2,1-9H3,(H,32,34)/b19-13+/t18-,20+,23-,24-,25-,27-,30+/m0/s1
InChIKeyUXLUVPJGKQFXAD-MXZJAPHMSA-N
MW548.79 g/mol
LogP5.48
Rot. Bonds4

About (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

(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 (PubChem CID 140928289) has the molecular formula C30H48N2O5S and a molecular weight of 548.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140928289
Molecular FormulaC30H48N2O5S
Molecular Weight548.79 g/mol
Exact Mass548.33
IUPAC Name(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
SMILESC/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](OC(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
InChIInChI=1S/C30H48N2O5S/c1-17(2)36-27-18(3)11-10-12-30(9)25(37-30)14-23(19(4)13-22-16-38-21(6)31-22)32-26(34)15-24(33)29(7,8)28(35)20(27)5/h13,16-18,20,23-25,27,33H,10-12,14-15H2,1-9H3,(H,32,34)/b19-13+/t18-,20+,23-,24-,25-,27-,30+/m0/s1
InChIKeyUXLUVPJGKQFXAD-MXZJAPHMSA-N
XLogP5.48
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.79
LogP ≤ 55.48
H-Bond Donors ≤ 52
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-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 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,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,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,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
[(16S)-7-hydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] hydrogen sulfate
CID 131833929
(5R,6R,7R,10S,14R)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione
CID 21456343
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](OC(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1.
What is the InChIKey of (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?
The InChIKey is UXLUVPJGKQFXAD-MXZJAPHMSA-N. The full InChI is InChI=1S/C30H48N2O5S/c1-17(2)36-27-18(3)11-10-12-30(9)25(37-30)14-23(19(4)13-22-16-38-21(6)31-22)32-26(34)15-24(33)29(7,8)28(35)20(27)5/h13,16-18,20,23-25,27,33H,10-12,14-15H2,1-9H3,(H,32,34)/b19-13+/t18-,20+,23-,24-,25-,27-,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 548.79 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 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-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 is sourced from PubChem (CID 140928289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).