(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;hydrobromide

C19H24BrNO2S — CID 139755654

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;hydrobromide
SMILESBr.CCCCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIInChI=1S/C19H23NO2S.BrH/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;1H/t15-,19+;/m0./s1
InChIKeyCOGUVKLQVJABDC-WRRDZZDISA-N
MW410.38 g/mol
LogP4.63
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;hydrobromide

(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;hydrobromide (PubChem CID 139755654) has the molecular formula C19H24BrNO2S and a molecular weight of 410.38 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;hydrobromide.

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;hydrobromide
PubChem CID139755654
Molecular FormulaC19H24BrNO2S
Molecular Weight410.38 g/mol
Exact Mass409.07
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;hydrobromide
SMILESBr.CCCCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIInChI=1S/C19H23NO2S.BrH/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;1H/t15-,19+;/m0./s1
InChIKeyCOGUVKLQVJABDC-WRRDZZDISA-N
XLogP4.63
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 54.63
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 (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;hydrobromide?
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;hydrobromide (CID 139755654) 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;hydrobromide.
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;hydrobromide?
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;hydrobromide is Br.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;hydrobromide?
The InChIKey is COGUVKLQVJABDC-WRRDZZDISA-N. The full InChI is InChI=1S/C19H23NO2S.BrH/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;1H/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;hydrobromide?
(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;hydrobromide has a molecular weight of 410.38 g/mol, XLogP of 4.63, 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;hydrobromide is sourced from PubChem (CID 139755654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).