(1S,2R,13R,14S,18S)-7-(3-hydroxyanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one

C26H30N2O2S — CID 162470463

IUPAC(1S,2R,13R,14S,18S)-7-(3-hydroxyanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
SMILESC[C@]12CCc3sc(Nc4cccc(O)c4)nc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H30N2O2S/c1-25-13-11-21-23(28-24(31-21)27-15-4-3-5-16(29)14-15)20(25)7-6-17-18-8-9-22(30)26(18,2)12-10-19(17)25/h3-5,7,14,17-19,29H,6,8-13H2,1-2H3,(H,27,28)/t17-,18-,19-,25+,26-/m0/s1
InChIKeyBWXVRMUAMOIOJB-MMUXUBNZSA-N
MW434.61 g/mol
LogP6.34
Rot. Bonds2

About (1S,2R,13R,14S,18S)-7-(3-hydroxyanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one

(1S,2R,13R,14S,18S)-7-(3-hydroxyanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one (PubChem CID 162470463) has the molecular formula C26H30N2O2S and a molecular weight of 434.61 g/mol. Its IUPAC name is (1S,2R,13R,14S,18S)-7-(3-hydroxyanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one.

Molecular Properties

Compound Name(1S,2R,13R,14S,18S)-7-(3-hydroxyanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
PubChem CID162470463
Molecular FormulaC26H30N2O2S
Molecular Weight434.61 g/mol
Exact Mass434.20
IUPAC Name(1S,2R,13R,14S,18S)-7-(3-hydroxyanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
SMILESC[C@]12CCc3sc(Nc4cccc(O)c4)nc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H30N2O2S/c1-25-13-11-21-23(28-24(31-21)27-15-4-3-5-16(29)14-15)20(25)7-6-17-18-8-9-22(30)26(18,2)12-10-19(17)25/h3-5,7,14,17-19,29H,6,8-13H2,1-2H3,(H,27,28)/t17-,18-,19-,25+,26-/m0/s1
InChIKeyBWXVRMUAMOIOJB-MMUXUBNZSA-N
XLogP6.34
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2R,13R,14S,18S)-7-(3-hydroxyanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,13R,14S,18S)-7-(3-hydroxyanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
The IUPAC name of (1S,2R,13R,14S,18S)-7-(3-hydroxyanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one (CID 162470463) is (1S,2R,13R,14S,18S)-7-(3-hydroxyanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one.
What is the SMILES notation for (1S,2R,13R,14S,18S)-7-(3-hydroxyanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
The canonical SMILES for (1S,2R,13R,14S,18S)-7-(3-hydroxyanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one is C[C@]12CCc3sc(Nc4cccc(O)c4)nc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (1S,2R,13R,14S,18S)-7-(3-hydroxyanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
The InChIKey is BWXVRMUAMOIOJB-MMUXUBNZSA-N. The full InChI is InChI=1S/C26H30N2O2S/c1-25-13-11-21-23(28-24(31-21)27-15-4-3-5-16(29)14-15)20(25)7-6-17-18-8-9-22(30)26(18,2)12-10-19(17)25/h3-5,7,14,17-19,29H,6,8-13H2,1-2H3,(H,27,28)/t17-,18-,19-,25+,26-/m0/s1.
What are the key properties of (1S,2R,13R,14S,18S)-7-(3-hydroxyanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
(1S,2R,13R,14S,18S)-7-(3-hydroxyanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one has a molecular weight of 434.61 g/mol, XLogP of 6.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13R,14S,18S)-7-(3-hydroxyanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one is sourced from PubChem (CID 162470463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).