(1S,3S,11S,16R)-11-hydroxy-8,8,16-trimethyl-10,12-dimethylidene-3-[(E)-1-(6-methylthiopyran-3-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,7,9-trione

C29H37NO5S — CID 142157354

IUPAC(1S,3S,11S,16R)-11-hydroxy-8,8,16-trimethyl-10,12-dimethylidene-3-[(E)-1-(6-methylthiopyran-3-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,7,9-trione
SMILESC=C1CCC[C@@]2(C)O[C@H]2C[C@@H](/C(C)=C/C2=CSC(C)=C=C2)NC(=O)CC(=O)C(C)(C)C(=O)C(=C)[C@H]1O
InChIInChI=1S/C29H37NO5S/c1-17-9-8-12-29(7)24(35-29)14-22(18(2)13-21-11-10-19(3)36-16-21)30-25(32)15-23(31)28(5,6)27(34)20(4)26(17)33/h11,13,16,22,24,26,33H,1,4,8-9,12,14-15H2,2-3,5-7H3,(H,30,32)/b18-13+/t22-,24-,26-,29+/m0/s1
InChIKeyOYWYOKZMJRLDST-RGYFYRDOSA-N
MW511.68 g/mol
LogP4.87
Rot. Bonds2

About (1S,3S,11S,16R)-11-hydroxy-8,8,16-trimethyl-10,12-dimethylidene-3-[(E)-1-(6-methylthiopyran-3-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,7,9-trione

(1S,3S,11S,16R)-11-hydroxy-8,8,16-trimethyl-10,12-dimethylidene-3-[(E)-1-(6-methylthiopyran-3-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,7,9-trione (PubChem CID 142157354) has the molecular formula C29H37NO5S and a molecular weight of 511.68 g/mol. Its IUPAC name is (1S,3S,11S,16R)-11-hydroxy-8,8,16-trimethyl-10,12-dimethylidene-3-[(E)-1-(6-methylthiopyran-3-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,7,9-trione.

Molecular Properties

Compound Name(1S,3S,11S,16R)-11-hydroxy-8,8,16-trimethyl-10,12-dimethylidene-3-[(E)-1-(6-methylthiopyran-3-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,7,9-trione
PubChem CID142157354
Molecular FormulaC29H37NO5S
Molecular Weight511.68 g/mol
Exact Mass511.24
IUPAC Name(1S,3S,11S,16R)-11-hydroxy-8,8,16-trimethyl-10,12-dimethylidene-3-[(E)-1-(6-methylthiopyran-3-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,7,9-trione
SMILESC=C1CCC[C@@]2(C)O[C@H]2C[C@@H](/C(C)=C/C2=CSC(C)=C=C2)NC(=O)CC(=O)C(C)(C)C(=O)C(=C)[C@H]1O
InChIInChI=1S/C29H37NO5S/c1-17-9-8-12-29(7)24(35-29)14-22(18(2)13-21-11-10-19(3)36-16-21)30-25(32)15-23(31)28(5,6)27(34)20(4)26(17)33/h11,13,16,22,24,26,33H,1,4,8-9,12,14-15H2,2-3,5-7H3,(H,30,32)/b18-13+/t22-,24-,26-,29+/m0/s1
InChIKeyOYWYOKZMJRLDST-RGYFYRDOSA-N
XLogP4.87
TPSA96.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.68
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3S,11S,16R)-11-hydroxy-8,8,16-trimethyl-10,12-dimethylidene-3-[(E)-1-(6-methylthiopyran-3-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,7,9-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,11S,16R)-11-hydroxy-8,8,16-trimethyl-10,12-dimethylidene-3-[(E)-1-(6-methylthiopyran-3-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,7,9-trione?
The IUPAC name of (1S,3S,11S,16R)-11-hydroxy-8,8,16-trimethyl-10,12-dimethylidene-3-[(E)-1-(6-methylthiopyran-3-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,7,9-trione (CID 142157354) is (1S,3S,11S,16R)-11-hydroxy-8,8,16-trimethyl-10,12-dimethylidene-3-[(E)-1-(6-methylthiopyran-3-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,7,9-trione.
What is the SMILES notation for (1S,3S,11S,16R)-11-hydroxy-8,8,16-trimethyl-10,12-dimethylidene-3-[(E)-1-(6-methylthiopyran-3-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,7,9-trione?
The canonical SMILES for (1S,3S,11S,16R)-11-hydroxy-8,8,16-trimethyl-10,12-dimethylidene-3-[(E)-1-(6-methylthiopyran-3-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,7,9-trione is C=C1CCC[C@@]2(C)O[C@H]2C[C@@H](/C(C)=C/C2=CSC(C)=C=C2)NC(=O)CC(=O)C(C)(C)C(=O)C(=C)[C@H]1O.
What is the InChIKey of (1S,3S,11S,16R)-11-hydroxy-8,8,16-trimethyl-10,12-dimethylidene-3-[(E)-1-(6-methylthiopyran-3-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,7,9-trione?
The InChIKey is OYWYOKZMJRLDST-RGYFYRDOSA-N. The full InChI is InChI=1S/C29H37NO5S/c1-17-9-8-12-29(7)24(35-29)14-22(18(2)13-21-11-10-19(3)36-16-21)30-25(32)15-23(31)28(5,6)27(34)20(4)26(17)33/h11,13,16,22,24,26,33H,1,4,8-9,12,14-15H2,2-3,5-7H3,(H,30,32)/b18-13+/t22-,24-,26-,29+/m0/s1.
What are the key properties of (1S,3S,11S,16R)-11-hydroxy-8,8,16-trimethyl-10,12-dimethylidene-3-[(E)-1-(6-methylthiopyran-3-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,7,9-trione?
(1S,3S,11S,16R)-11-hydroxy-8,8,16-trimethyl-10,12-dimethylidene-3-[(E)-1-(6-methylthiopyran-3-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,7,9-trione has a molecular weight of 511.68 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,11S,16R)-11-hydroxy-8,8,16-trimethyl-10,12-dimethylidene-3-[(E)-1-(6-methylthiopyran-3-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,7,9-trione is sourced from PubChem (CID 142157354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).