(1R,10S)-15-(3-methylbutyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol

C20H25NO2S — CID 10831251

IUPAC(1R,10S)-15-(3-methylbutyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol
SMILESCC(C)CCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIInChI=1S/C20H25NO2S/c1-11(2)3-5-13-8-15-19(24-13)10-21-16-6-4-12-7-17(22)18(23)9-14(12)20(15)16/h7-9,11,16,20-23H,3-6,10H2,1-2H3/t16-,20+/m0/s1
InChIKeyBTLAJQAIHGUMKQ-OXJNMPFZSA-N
MW343.49 g/mol
LogP4.30
Rot. Bonds3

About (1R,10S)-15-(3-methylbutyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol

(1R,10S)-15-(3-methylbutyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol (PubChem CID 10831251) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is (1R,10S)-15-(3-methylbutyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol.

Molecular Properties

Compound Name(1R,10S)-15-(3-methylbutyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol
PubChem CID10831251
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name(1R,10S)-15-(3-methylbutyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol
SMILESCC(C)CCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIInChI=1S/C20H25NO2S/c1-11(2)3-5-13-8-15-19(24-13)10-21-16-6-4-12-7-17(22)18(23)9-14(12)20(15)16/h7-9,11,16,20-23H,3-6,10H2,1-2H3/t16-,20+/m0/s1
InChIKeyBTLAJQAIHGUMKQ-OXJNMPFZSA-N
XLogP4.30
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.30
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-(3-methylbutyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol?
The IUPAC name of (1R,10S)-15-(3-methylbutyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol (CID 10831251) is (1R,10S)-15-(3-methylbutyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol.
What is the SMILES notation for (1R,10S)-15-(3-methylbutyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol?
The canonical SMILES for (1R,10S)-15-(3-methylbutyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol is CC(C)CCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21.
What is the InChIKey of (1R,10S)-15-(3-methylbutyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol?
The InChIKey is BTLAJQAIHGUMKQ-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-11(2)3-5-13-8-15-19(24-13)10-21-16-6-4-12-7-17(22)18(23)9-14(12)20(15)16/h7-9,11,16,20-23H,3-6,10H2,1-2H3/t16-,20+/m0/s1.
What are the key properties of (1R,10S)-15-(3-methylbutyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol?
(1R,10S)-15-(3-methylbutyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol has a molecular weight of 343.49 g/mol, XLogP of 4.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S)-15-(3-methylbutyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol is sourced from PubChem (CID 10831251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).