(1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,15-dimethyl-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

C25H38N2O4S — CID 71108888

IUPAC(1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,15-dimethyl-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\CCC[C@@H]3C[C@@](C)(C(=O)[C@@H](C)[C@@H]3O)[C@@H](O)CC(=O)N2)CS1
InChIInChI=1S/C25H38N2O4S/c1-15(11-19-14-32-17(3)26-19)20-10-8-6-5-7-9-18-13-25(4,21(28)12-22(29)27-20)24(31)16(2)23(18)30/h6,8,11,16,18-21,23,28,30H,5,7,9-10,12-14H2,1-4H3,(H,27,29)/b8-6-,15-11+/t16-,18+,19?,20-,21-,23-,25+/m0/s1
InChIKeyWEAUOIABLOAPAQ-JEHMXRMRSA-N
MW462.66 g/mol
LogP3.42
Rot. Bonds2

About (1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,15-dimethyl-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,14R,15S)-2,14-dihydroxy-1,15-dimethyl-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 71108888) has the molecular formula C25H38N2O4S and a molecular weight of 462.66 g/mol. Its IUPAC name is (1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,15-dimethyl-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,14R,15S)-2,14-dihydroxy-1,15-dimethyl-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 CID71108888
Molecular FormulaC25H38N2O4S
Molecular Weight462.66 g/mol
Exact Mass462.26
IUPAC Name(1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,15-dimethyl-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\CCC[C@@H]3C[C@@](C)(C(=O)[C@@H](C)[C@@H]3O)[C@@H](O)CC(=O)N2)CS1
InChIInChI=1S/C25H38N2O4S/c1-15(11-19-14-32-17(3)26-19)20-10-8-6-5-7-9-18-13-25(4,21(28)12-22(29)27-20)24(31)16(2)23(18)30/h6,8,11,16,18-21,23,28,30H,5,7,9-10,12-14H2,1-4H3,(H,27,29)/b8-6-,15-11+/t16-,18+,19?,20-,21-,23-,25+/m0/s1
InChIKeyWEAUOIABLOAPAQ-JEHMXRMRSA-N
XLogP3.42
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 53.42
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-1,15-dimethyl-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,14R,15S)-2,14-dihydroxy-1,15-dimethyl-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,14R,15S)-2,14-dihydroxy-1,15-dimethyl-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 71108888) is (1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,15-dimethyl-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,14R,15S)-2,14-dihydroxy-1,15-dimethyl-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,14R,15S)-2,14-dihydroxy-1,15-dimethyl-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\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,14R,15S)-2,14-dihydroxy-1,15-dimethyl-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 WEAUOIABLOAPAQ-JEHMXRMRSA-N. The full InChI is InChI=1S/C25H38N2O4S/c1-15(11-19-14-32-17(3)26-19)20-10-8-6-5-7-9-18-13-25(4,21(28)12-22(29)27-20)24(31)16(2)23(18)30/h6,8,11,16,18-21,23,28,30H,5,7,9-10,12-14H2,1-4H3,(H,27,29)/b8-6-,15-11+/t16-,18+,19?,20-,21-,23-,25+/m0/s1.
What are the key properties of (1R,2S,6S,8Z,13R,14R,15S)-2,14-dihydroxy-1,15-dimethyl-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,14R,15S)-2,14-dihydroxy-1,15-dimethyl-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 462.66 g/mol, XLogP of 3.42, 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-1,15-dimethyl-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 71108888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).