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

C16H17NO2S — CID 10684715

IUPAC(1S,10S)-15-methyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol
SMILESCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIInChI=1S/C16H17NO2S/c1-8-4-10-7-17-12-3-2-9-5-13(18)14(19)6-11(9)15(12)16(10)20-8/h4-6,12,15,17-19H,2-3,7H2,1H3/t12-,15-/m0/s1
InChIKeyGYRLGNMXIAYTEM-WFASDCNBSA-N
MW287.38 g/mol
LogP3.02
Rot. Bonds

About (1S,10S)-15-methyl-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-methyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol (PubChem CID 10684715) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is (1S,10S)-15-methyl-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-methyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol
PubChem CID10684715
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name(1S,10S)-15-methyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol
SMILESCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIInChI=1S/C16H17NO2S/c1-8-4-10-7-17-12-3-2-9-5-13(18)14(19)6-11(9)15(12)16(10)20-8/h4-6,12,15,17-19H,2-3,7H2,1H3/t12-,15-/m0/s1
InChIKeyGYRLGNMXIAYTEM-WFASDCNBSA-N
XLogP3.02
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.02
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 (1S,10S)-15-methyl-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-methyl-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-methyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol (CID 10684715) is (1S,10S)-15-methyl-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-methyl-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-methyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol is Cc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2.
What is the InChIKey of (1S,10S)-15-methyl-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 GYRLGNMXIAYTEM-WFASDCNBSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-8-4-10-7-17-12-3-2-9-5-13(18)14(19)6-11(9)15(12)16(10)20-8/h4-6,12,15,17-19H,2-3,7H2,1H3/t12-,15-/m0/s1.
What are the key properties of (1S,10S)-15-methyl-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-methyl-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 287.38 g/mol, XLogP of 3.02, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-15-methyl-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 10684715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).