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

C21H25NO2S — CID 10546132

IUPAC(1S,10S)-15-cyclohexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol
SMILESOc1cc2c(cc1O)[C@@H]1c3sc(C4CCCCC4)cc3CN[C@H]1CC2
InChIInChI=1S/C21H25NO2S/c23-17-8-13-6-7-16-20(15(13)10-18(17)24)21-14(11-22-16)9-19(25-21)12-4-2-1-3-5-12/h8-10,12,16,20,22-24H,1-7,11H2/t16-,20-/m0/s1
InChIKeyRSAXYFBXTHUFBC-JXFKEZNVSA-N
MW355.50 g/mol
LogP4.76
Rot. Bonds1

About (1S,10S)-15-cyclohexyl-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-cyclohexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol (PubChem CID 10546132) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is (1S,10S)-15-cyclohexyl-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-cyclohexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol
PubChem CID10546132
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name(1S,10S)-15-cyclohexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol
SMILESOc1cc2c(cc1O)[C@@H]1c3sc(C4CCCCC4)cc3CN[C@H]1CC2
InChIInChI=1S/C21H25NO2S/c23-17-8-13-6-7-16-20(15(13)10-18(17)24)21-14(11-22-16)9-19(25-21)12-4-2-1-3-5-12/h8-10,12,16,20,22-24H,1-7,11H2/t16-,20-/m0/s1
InChIKeyRSAXYFBXTHUFBC-JXFKEZNVSA-N
XLogP4.76
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.76
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,10S)-15-cyclohexyl-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-cyclohexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol (CID 10546132) is (1S,10S)-15-cyclohexyl-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-cyclohexyl-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-cyclohexyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol is Oc1cc2c(cc1O)[C@@H]1c3sc(C4CCCCC4)cc3CN[C@H]1CC2.
What is the InChIKey of (1S,10S)-15-cyclohexyl-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 RSAXYFBXTHUFBC-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H25NO2S/c23-17-8-13-6-7-16-20(15(13)10-18(17)24)21-14(11-22-16)9-19(25-21)12-4-2-1-3-5-12/h8-10,12,16,20,22-24H,1-7,11H2/t16-,20-/m0/s1.
What are the key properties of (1S,10S)-15-cyclohexyl-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-cyclohexyl-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 355.50 g/mol, XLogP of 4.76, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-15-cyclohexyl-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 10546132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).