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

C26H40N2O4S — CID 71108893

IUPAC(1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione
SMILESCC1=NC(/C=C(\C)[C@@H]2C/C=C(/C)CCC[C@@H]3C[C@@](C)(C(=O)[C@H](C)[C@H]3O)[C@@H](O)CC(=O)N2)CS1
InChIInChI=1S/C26H40N2O4S/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/h9,11,17,19-22,24,29,31H,6-8,10,12-14H2,1-5H3,(H,28,30)/b15-9-,16-11+/t17-,19-,20?,21+,22+,24-,26-/m1/s1
InChIKeyCDCJQLFPUNBPCP-MOFMQGQNSA-N
MW476.68 g/mol
LogP3.81
Rot. Bonds2

About (1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-4,5-dihydro-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,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione (PubChem CID 71108893) has the molecular formula C26H40N2O4S and a molecular weight of 476.68 g/mol. Its IUPAC name is (1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-4,5-dihydro-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,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione
PubChem CID71108893
Molecular FormulaC26H40N2O4S
Molecular Weight476.68 g/mol
Exact Mass476.27
IUPAC Name(1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione
SMILESCC1=NC(/C=C(\C)[C@@H]2C/C=C(/C)CCC[C@@H]3C[C@@](C)(C(=O)[C@H](C)[C@H]3O)[C@@H](O)CC(=O)N2)CS1
InChIInChI=1S/C26H40N2O4S/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/h9,11,17,19-22,24,29,31H,6-8,10,12-14H2,1-5H3,(H,28,30)/b15-9-,16-11+/t17-,19-,20?,21+,22+,24-,26-/m1/s1
InChIKeyCDCJQLFPUNBPCP-MOFMQGQNSA-N
XLogP3.81
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.68
LogP ≤ 53.81
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,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-4,5-dihydro-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,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-4,5-dihydro-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,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione (CID 71108893) is (1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-4,5-dihydro-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,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-4,5-dihydro-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,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione is CC1=NC(/C=C(\C)[C@@H]2C/C=C(/C)CCC[C@@H]3C[C@@](C)(C(=O)[C@H](C)[C@H]3O)[C@@H](O)CC(=O)N2)CS1.
What is the InChIKey of (1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-azabicyclo[11.3.1]heptadec-8-ene-4,16-dione?
The InChIKey is CDCJQLFPUNBPCP-MOFMQGQNSA-N. The full InChI is InChI=1S/C26H40N2O4S/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/h9,11,17,19-22,24,29,31H,6-8,10,12-14H2,1-5H3,(H,28,30)/b15-9-,16-11+/t17-,19-,20?,21+,22+,24-,26-/m1/s1.
What are the key properties of (1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-4,5-dihydro-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,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-4,5-dihydro-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 476.68 g/mol, XLogP of 3.81, 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,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methyl-4,5-dihydro-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 71108893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).