(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

C25H40N2O4S — CID 142456575

IUPAC(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
SMILESC/C(=C\C1=CSC(C)N1)C1CC2OC2CCCCC(O)[C@@H](C)C(=O)C(C)(C)CCC(=O)N1
InChIInChI=1S/C25H40N2O4S/c1-15(12-18-14-32-17(3)26-18)19-13-22-21(31-22)9-7-6-8-20(28)16(2)24(30)25(4,5)11-10-23(29)27-19/h12,14,16-17,19-22,26,28H,6-11,13H2,1-5H3,(H,27,29)/b15-12+/t16-,17?,19?,20?,21?,22?/m1/s1
InChIKeyXMZPXYCZGSISRY-NYFLGQAISA-N
MW464.67 g/mol
LogP4.05
Rot. Bonds2

About (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

(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 (PubChem CID 142456575) has the molecular formula C25H40N2O4S and a molecular weight of 464.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142456575
Molecular FormulaC25H40N2O4S
Molecular Weight464.67 g/mol
Exact Mass464.27
IUPAC Name(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
SMILESC/C(=C\C1=CSC(C)N1)C1CC2OC2CCCCC(O)[C@@H](C)C(=O)C(C)(C)CCC(=O)N1
InChIInChI=1S/C25H40N2O4S/c1-15(12-18-14-32-17(3)26-18)19-13-22-21(31-22)9-7-6-8-20(28)16(2)24(30)25(4,5)11-10-23(29)27-19/h12,14,16-17,19-22,26,28H,6-11,13H2,1-5H3,(H,27,29)/b15-12+/t16-,17?,19?,20?,21?,22?/m1/s1
InChIKeyXMZPXYCZGSISRY-NYFLGQAISA-N
XLogP4.05
TPSA90.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.67
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\C1=CSC(C)N1)C1CC2OC2CCCCC(O)[C@@H](C)C(=O)C(C)(C)CCC(=O)N1.
What is the InChIKey of (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?
The InChIKey is XMZPXYCZGSISRY-NYFLGQAISA-N. The full InChI is InChI=1S/C25H40N2O4S/c1-15(12-18-14-32-17(3)26-18)19-13-22-21(31-22)9-7-6-8-20(28)16(2)24(30)25(4,5)11-10-23(29)27-19/h12,14,16-17,19-22,26,28H,6-11,13H2,1-5H3,(H,27,29)/b15-12+/t16-,17?,19?,20?,21?,22?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 464.67 g/mol, XLogP of 4.05, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142456575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).