(1S,10S)-15-hexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol

C21H27NO2S — CID 10666053

IUPAC(1S,10S)-15-hexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol
SMILESCCCCCCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIInChI=1S/C21H27NO2S/c1-2-3-4-5-6-15-9-14-12-22-17-8-7-13-10-18(23)19(24)11-16(13)20(17)21(14)25-15/h9-11,17,20,22-24H,2-8,12H2,1H3/t17-,20-/m0/s1
InChIKeyRPOAEKBVMRYCPD-PXNSSMCTSA-N
MW357.52 g/mol
LogP4.83
Rot. Bonds5

About (1S,10S)-15-hexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol

(1S,10S)-15-hexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol (PubChem CID 10666053) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is (1S,10S)-15-hexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol.

Molecular Properties

Compound Name(1S,10S)-15-hexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol
PubChem CID10666053
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name(1S,10S)-15-hexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol
SMILESCCCCCCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIInChI=1S/C21H27NO2S/c1-2-3-4-5-6-15-9-14-12-22-17-8-7-13-10-18(23)19(24)11-16(13)20(17)21(14)25-15/h9-11,17,20,22-24H,2-8,12H2,1H3/t17-,20-/m0/s1
InChIKeyRPOAEKBVMRYCPD-PXNSSMCTSA-N
XLogP4.83
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,10S)-15-hexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-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 (1S,10S)-15-hexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol?
The IUPAC name of (1S,10S)-15-hexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol (CID 10666053) is (1S,10S)-15-hexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol.
What is the SMILES notation for (1S,10S)-15-hexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol?
The canonical SMILES for (1S,10S)-15-hexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol is CCCCCCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2.
What is the InChIKey of (1S,10S)-15-hexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol?
The InChIKey is RPOAEKBVMRYCPD-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-2-3-4-5-6-15-9-14-12-22-17-8-7-13-10-18(23)19(24)11-16(13)20(17)21(14)25-15/h9-11,17,20,22-24H,2-8,12H2,1H3/t17-,20-/m0/s1.
What are the key properties of (1S,10S)-15-hexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol?
(1S,10S)-15-hexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol has a molecular weight of 357.52 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-15-hexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol is sourced from PubChem (CID 10666053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).