(1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione

C26H38N2O4S — CID 71127878

IUPAC(1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione
SMILESC/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)NC(=O)C[C@H](O)[C@@]2(C)C[C@@H](CCC1)[C@@H](O)[C@H](C)C2=O
InChIInChI=1S/C26H38N2O4S/c1-15-7-6-8-19-13-26(5,25(32)17(3)24(19)31)22(29)12-23(30)28-21(10-9-15)16(2)11-20-14-33-18(4)27-20/h9,11,14,17,19,21-22,24,29,31H,6-8,10,12-13H2,1-5H3,(H,28,30)/b15-9-,16-11+/t17-,19+,21-,22-,24-,26+/m0/s1
InChIKeyVIJWZEKIYWWJRC-SECJRJMCSA-N
MW474.67 g/mol
LogP4.20
Rot. Bonds2

About (1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione

(1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione (PubChem CID 71127878) has the molecular formula C26H38N2O4S and a molecular weight of 474.67 g/mol. Its IUPAC name is (1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione.

Molecular Properties

Compound Name(1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione
PubChem CID71127878
Molecular FormulaC26H38N2O4S
Molecular Weight474.67 g/mol
Exact Mass474.26
IUPAC Name(1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione
SMILESC/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)NC(=O)C[C@H](O)[C@@]2(C)C[C@@H](CCC1)[C@@H](O)[C@H](C)C2=O
InChIInChI=1S/C26H38N2O4S/c1-15-7-6-8-19-13-26(5,25(32)17(3)24(19)31)22(29)12-23(30)28-21(10-9-15)16(2)11-20-14-33-18(4)27-20/h9,11,14,17,19,21-22,24,29,31H,6-8,10,12-13H2,1-5H3,(H,28,30)/b15-9-,16-11+/t17-,19+,21-,22-,24-,26+/m0/s1
InChIKeyVIJWZEKIYWWJRC-SECJRJMCSA-N
XLogP4.20
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.67
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione?
The IUPAC name of (1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione (CID 71127878) is (1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione.
What is the SMILES notation for (1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione?
The canonical SMILES for (1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione is C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)NC(=O)C[C@H](O)[C@@]2(C)C[C@@H](CCC1)[C@@H](O)[C@H](C)C2=O.
What is the InChIKey of (1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione?
The InChIKey is VIJWZEKIYWWJRC-SECJRJMCSA-N. The full InChI is InChI=1S/C26H38N2O4S/c1-15-7-6-8-19-13-26(5,25(32)17(3)24(19)31)22(29)12-23(30)28-21(10-9-15)16(2)11-20-14-33-18(4)27-20/h9,11,14,17,19,21-22,24,29,31H,6-8,10,12-13H2,1-5H3,(H,28,30)/b15-9-,16-11+/t17-,19+,21-,22-,24-,26+/m0/s1.
What are the key properties of (1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione?
(1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione has a molecular weight of 474.67 g/mol, XLogP of 4.20, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione is sourced from PubChem (CID 71127878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).