(1S,3R,11S,16R)-3-[1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxabicyclo[14.1.0]heptadecane-5,9-dione

C29H43NO5S — CID 91110621

IUPAC(1S,3R,11S,16R)-3-[1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC=Cc1nc(C=C(C)[C@H]2CC(=O)CC(O)C(C)(C)C(=O)C(C)[C@@H](O)C(C)CCC[C@@]3(C)O[C@H]3C2)cs1
InChIInChI=1S/C29H43NO5S/c1-8-25-30-21(16-36-25)12-18(3)20-13-22(31)15-23(32)28(5,6)27(34)19(4)26(33)17(2)10-9-11-29(7)24(14-20)35-29/h8,12,16-17,19-20,23-24,26,32-33H,1,9-11,13-15H2,2-7H3/t17?,19?,20-,23?,24-,26-,29+/m0/s1
InChIKeyKGEYBKWDXCMBMA-GXBZTTHTSA-N
MW517.73 g/mol
LogP5.48
Rot. Bonds3

About (1S,3R,11S,16R)-3-[1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3R,11S,16R)-3-[1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 91110621) has the molecular formula C29H43NO5S and a molecular weight of 517.73 g/mol. Its IUPAC name is (1S,3R,11S,16R)-3-[1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3R,11S,16R)-3-[1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID91110621
Molecular FormulaC29H43NO5S
Molecular Weight517.73 g/mol
Exact Mass517.29
IUPAC Name(1S,3R,11S,16R)-3-[1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC=Cc1nc(C=C(C)[C@H]2CC(=O)CC(O)C(C)(C)C(=O)C(C)[C@@H](O)C(C)CCC[C@@]3(C)O[C@H]3C2)cs1
InChIInChI=1S/C29H43NO5S/c1-8-25-30-21(16-36-25)12-18(3)20-13-22(31)15-23(32)28(5,6)27(34)19(4)26(33)17(2)10-9-11-29(7)24(14-20)35-29/h8,12,16-17,19-20,23-24,26,32-33H,1,9-11,13-15H2,2-7H3/t17?,19?,20-,23?,24-,26-,29+/m0/s1
InChIKeyKGEYBKWDXCMBMA-GXBZTTHTSA-N
XLogP5.48
TPSA100.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.73
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,3R,11S,16R)-3-[1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,11S,16R)-3-[1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3R,11S,16R)-3-[1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxabicyclo[14.1.0]heptadecane-5,9-dione (CID 91110621) is (1S,3R,11S,16R)-3-[1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,3R,11S,16R)-3-[1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3R,11S,16R)-3-[1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxabicyclo[14.1.0]heptadecane-5,9-dione is C=Cc1nc(C=C(C)[C@H]2CC(=O)CC(O)C(C)(C)C(=O)C(C)[C@@H](O)C(C)CCC[C@@]3(C)O[C@H]3C2)cs1.
What is the InChIKey of (1S,3R,11S,16R)-3-[1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is KGEYBKWDXCMBMA-GXBZTTHTSA-N. The full InChI is InChI=1S/C29H43NO5S/c1-8-25-30-21(16-36-25)12-18(3)20-13-22(31)15-23(32)28(5,6)27(34)19(4)26(33)17(2)10-9-11-29(7)24(14-20)35-29/h8,12,16-17,19-20,23-24,26,32-33H,1,9-11,13-15H2,2-7H3/t17?,19?,20-,23?,24-,26-,29+/m0/s1.
What are the key properties of (1S,3R,11S,16R)-3-[1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3R,11S,16R)-3-[1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 517.73 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,11S,16R)-3-[1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 91110621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).