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

C19H23NO2S — CID 10830234

IUPAC(1S,10S)-15-butyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol
SMILESCCCCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIInChI=1S/C19H23NO2S/c1-2-3-4-13-7-12-10-20-15-6-5-11-8-16(21)17(22)9-14(11)18(15)19(12)23-13/h7-9,15,18,20-22H,2-6,10H2,1H3/t15-,18-/m0/s1
InChIKeySDSOUSANKZZJNT-YJBOKZPZSA-N
MW329.47 g/mol
LogP4.05
Rot. Bonds3

About (1S,10S)-15-butyl-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-butyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol (PubChem CID 10830234) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is (1S,10S)-15-butyl-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-butyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol
PubChem CID10830234
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name(1S,10S)-15-butyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol
SMILESCCCCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIInChI=1S/C19H23NO2S/c1-2-3-4-13-7-12-10-20-15-6-5-11-8-16(21)17(22)9-14(11)18(15)19(12)23-13/h7-9,15,18,20-22H,2-6,10H2,1H3/t15-,18-/m0/s1
InChIKeySDSOUSANKZZJNT-YJBOKZPZSA-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 (1S,10S)-15-butyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10S)-15-butyl-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-butyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol (CID 10830234) is (1S,10S)-15-butyl-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-butyl-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-butyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol is CCCCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2.
What is the InChIKey of (1S,10S)-15-butyl-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 SDSOUSANKZZJNT-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-2-3-4-13-7-12-10-20-15-6-5-11-8-16(21)17(22)9-14(11)18(15)19(12)23-13/h7-9,15,18,20-22H,2-6,10H2,1H3/t15-,18-/m0/s1.
What are the key properties of (1S,10S)-15-butyl-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-butyl-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 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 (1S,10S)-15-butyl-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 10830234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).