(1R,10S)-15-butyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol

C19H23NO2S — CID 10664137

IUPAC(1R,10S)-15-butyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol
SMILESCCCCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIInChI=1S/C19H23NO2S/c1-2-3-4-12-8-14-18(23-12)10-20-15-6-5-11-7-16(21)17(22)9-13(11)19(14)15/h7-9,15,19-22H,2-6,10H2,1H3/t15-,19+/m0/s1
InChIKeyHOPSYZDZFWQWGW-HNAYVOBHSA-N
MW329.47 g/mol
LogP4.05
Rot. Bonds3

About (1R,10S)-15-butyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol

(1R,10S)-15-butyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol (PubChem CID 10664137) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is (1R,10S)-15-butyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol.

Molecular Properties

Compound Name(1R,10S)-15-butyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol
PubChem CID10664137
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name(1R,10S)-15-butyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol
SMILESCCCCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIInChI=1S/C19H23NO2S/c1-2-3-4-12-8-14-18(23-12)10-20-15-6-5-11-7-16(21)17(22)9-13(11)19(14)15/h7-9,15,19-22H,2-6,10H2,1H3/t15-,19+/m0/s1
InChIKeyHOPSYZDZFWQWGW-HNAYVOBHSA-N
XLogP4.05
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (1R,10S)-15-butyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,10S)-15-butyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol?
The IUPAC name of (1R,10S)-15-butyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol (CID 10664137) is (1R,10S)-15-butyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol.
What is the SMILES notation for (1R,10S)-15-butyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol?
The canonical SMILES for (1R,10S)-15-butyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol is CCCCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21.
What is the InChIKey of (1R,10S)-15-butyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol?
The InChIKey is HOPSYZDZFWQWGW-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-2-3-4-12-8-14-18(23-12)10-20-15-6-5-11-7-16(21)17(22)9-13(11)19(14)15/h7-9,15,19-22H,2-6,10H2,1H3/t15-,19+/m0/s1.
What are the key properties of (1R,10S)-15-butyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol?
(1R,10S)-15-butyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol has a molecular weight of 329.47 g/mol, XLogP of 4.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S)-15-butyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol is sourced from PubChem (CID 10664137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).