(1S,2S,6R,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-7-(methylamino)-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione

C27H40N2O5S — CID 71131553

IUPAC(1S,2S,6R,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-7-(methylamino)-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione
SMILESCNC1/C=C(/C)CCC[C@@H]2C[C@](C)(C(=O)[C@H](C)[C@H]2O)[C@@H](O)CC(=O)O[C@@H]1/C(C)=C/c1csc(C)n1
InChIInChI=1S/C27H40N2O5S/c1-15-8-7-9-19-13-27(5,26(33)17(3)24(19)32)22(30)12-23(31)34-25(21(10-15)28-6)16(2)11-20-14-35-18(4)29-20/h10-11,14,17,19,21-22,24-25,28,30,32H,7-9,12-13H2,1-6H3/b15-10-,16-11+/t17-,19-,21?,22+,24-,25-,27+/m1/s1
InChIKeyAXCSYDIPEYCIRR-CKJNMXSASA-N
MW504.69 g/mol
LogP3.83
Rot. Bonds3

About (1S,2S,6R,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-7-(methylamino)-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione

(1S,2S,6R,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-7-(methylamino)-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione (PubChem CID 71131553) has the molecular formula C27H40N2O5S and a molecular weight of 504.69 g/mol. Its IUPAC name is (1S,2S,6R,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-7-(methylamino)-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione.

Molecular Properties

Compound Name(1S,2S,6R,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-7-(methylamino)-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione
PubChem CID71131553
Molecular FormulaC27H40N2O5S
Molecular Weight504.69 g/mol
Exact Mass504.27
IUPAC Name(1S,2S,6R,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-7-(methylamino)-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione
SMILESCNC1/C=C(/C)CCC[C@@H]2C[C@](C)(C(=O)[C@H](C)[C@H]2O)[C@@H](O)CC(=O)O[C@@H]1/C(C)=C/c1csc(C)n1
InChIInChI=1S/C27H40N2O5S/c1-15-8-7-9-19-13-27(5,26(33)17(3)24(19)32)22(30)12-23(31)34-25(21(10-15)28-6)16(2)11-20-14-35-18(4)29-20/h10-11,14,17,19,21-22,24-25,28,30,32H,7-9,12-13H2,1-6H3/b15-10-,16-11+/t17-,19-,21?,22+,24-,25-,27+/m1/s1
InChIKeyAXCSYDIPEYCIRR-CKJNMXSASA-N
XLogP3.83
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.69
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-7-(methylamino)-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-7-(methylamino)-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione?
The IUPAC name of (1S,2S,6R,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-7-(methylamino)-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione (CID 71131553) is (1S,2S,6R,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-7-(methylamino)-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione.
What is the SMILES notation for (1S,2S,6R,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-7-(methylamino)-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione?
The canonical SMILES for (1S,2S,6R,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-7-(methylamino)-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione is CNC1/C=C(/C)CCC[C@@H]2C[C@](C)(C(=O)[C@H](C)[C@H]2O)[C@@H](O)CC(=O)O[C@@H]1/C(C)=C/c1csc(C)n1.
What is the InChIKey of (1S,2S,6R,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-7-(methylamino)-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione?
The InChIKey is AXCSYDIPEYCIRR-CKJNMXSASA-N. The full InChI is InChI=1S/C27H40N2O5S/c1-15-8-7-9-19-13-27(5,26(33)17(3)24(19)32)22(30)12-23(31)34-25(21(10-15)28-6)16(2)11-20-14-35-18(4)29-20/h10-11,14,17,19,21-22,24-25,28,30,32H,7-9,12-13H2,1-6H3/b15-10-,16-11+/t17-,19-,21?,22+,24-,25-,27+/m1/s1.
What are the key properties of (1S,2S,6R,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-7-(methylamino)-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione?
(1S,2S,6R,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-7-(methylamino)-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione has a molecular weight of 504.69 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-7-(methylamino)-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione is sourced from PubChem (CID 71131553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).