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

C28H34N2OS — CID 155927872

IUPAC(1S,2R,13R,14S,18S)-2,18-dimethyl-7-(2-phenylethylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
SMILESC[C@]12CCc3sc(NCCc4ccccc4)nc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C28H34N2OS/c1-27-16-13-23-25(30-26(32-23)29-17-14-18-6-4-3-5-7-18)22(27)9-8-19-20-10-11-24(31)28(20,2)15-12-21(19)27/h3-7,9,19-21H,8,10-17H2,1-2H3,(H,29,30)/t19-,20-,21-,27+,28-/m0/s1
InChIKeyJZARNTKAWBAEKJ-SVHPMLGESA-N
MW446.66 g/mol
LogP6.55
Rot. Bonds4

About (1S,2R,13R,14S,18S)-2,18-dimethyl-7-(2-phenylethylamino)-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)-2,18-dimethyl-7-(2-phenylethylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one (PubChem CID 155927872) has the molecular formula C28H34N2OS and a molecular weight of 446.66 g/mol. Its IUPAC name is (1S,2R,13R,14S,18S)-2,18-dimethyl-7-(2-phenylethylamino)-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)-2,18-dimethyl-7-(2-phenylethylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
PubChem CID155927872
Molecular FormulaC28H34N2OS
Molecular Weight446.66 g/mol
Exact Mass446.24
IUPAC Name(1S,2R,13R,14S,18S)-2,18-dimethyl-7-(2-phenylethylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
SMILESC[C@]12CCc3sc(NCCc4ccccc4)nc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C28H34N2OS/c1-27-16-13-23-25(30-26(32-23)29-17-14-18-6-4-3-5-7-18)22(27)9-8-19-20-10-11-24(31)28(20,2)15-12-21(19)27/h3-7,9,19-21H,8,10-17H2,1-2H3,(H,29,30)/t19-,20-,21-,27+,28-/m0/s1
InChIKeyJZARNTKAWBAEKJ-SVHPMLGESA-N
XLogP6.55
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2R,13R,14S,18S)-2,18-dimethyl-7-(2-phenylethylamino)-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)-2,18-dimethyl-7-(2-phenylethylamino)-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)-2,18-dimethyl-7-(2-phenylethylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one (CID 155927872) is (1S,2R,13R,14S,18S)-2,18-dimethyl-7-(2-phenylethylamino)-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)-2,18-dimethyl-7-(2-phenylethylamino)-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)-2,18-dimethyl-7-(2-phenylethylamino)-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(NCCc4ccccc4)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)-2,18-dimethyl-7-(2-phenylethylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
The InChIKey is JZARNTKAWBAEKJ-SVHPMLGESA-N. The full InChI is InChI=1S/C28H34N2OS/c1-27-16-13-23-25(30-26(32-23)29-17-14-18-6-4-3-5-7-18)22(27)9-8-19-20-10-11-24(31)28(20,2)15-12-21(19)27/h3-7,9,19-21H,8,10-17H2,1-2H3,(H,29,30)/t19-,20-,21-,27+,28-/m0/s1.
What are the key properties of (1S,2R,13R,14S,18S)-2,18-dimethyl-7-(2-phenylethylamino)-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)-2,18-dimethyl-7-(2-phenylethylamino)-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 446.66 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13R,14S,18S)-2,18-dimethyl-7-(2-phenylethylamino)-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 155927872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).