(1S,5R,8R,9R,10S,11S,14S)-10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,19-dione

C20H23NO3 — CID 163058393

About (1S,5R,8R,9R,10S,11S,14S)-10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,19-dione

(1S,5R,8R,9R,10S,11S,14S)-10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,19-dione (PubChem CID 163058393) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is (1S,5R,8R,9R,10S,11S,14S)-10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,19-dione.

Molecular Properties

• Compound Name: (1S,5R,8R,9R,10S,11S,14S)-10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,19-dione
• PubChem CID: 163058393
• Molecular Formula: C20H23NO3
• Molecular Weight: 325.41 g/mol
• Exact Mass: 325.17
• IUPAC Name: (1S,5R,8R,9R,10S,11S,14S)-10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,19-dione
• SMILES: C=C1C[C@@]23CC4C5[C@@]6(C)CC(=O)C[C@@]57C2C(=O)[C@@H]1[C@@H](O)[C@H]3[C@H]7N4C6
• InChI: InChI=1S/C20H23NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h10-13,15-17,23H,1,3-7H2,2H3/t10?,11-,12-,13+,15?,16?,17+,18-,19-,20-/m0/s1
• InChIKey: QVLOTMSROKOJAF-UNKBOAKGSA-N
• XLogP: 1.18
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.41
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8R,9R,10S,11S,14S)-10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,19-dione?

The IUPAC name of (1S,5R,8R,9R,10S,11S,14S)-10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,19-dione (CID 163058393) is (1S,5R,8R,9R,10S,11S,14S)-10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,19-dione.

What is the SMILES notation for (1S,5R,8R,9R,10S,11S,14S)-10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,19-dione?

The canonical SMILES for (1S,5R,8R,9R,10S,11S,14S)-10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,19-dione is C=C1C[C@@]23CC4C5[C@@]6(C)CC(=O)C[C@@]57C2C(=O)[C@@H]1[C@@H](O)[C@H]3[C@H]7N4C6.

What is the InChIKey of (1S,5R,8R,9R,10S,11S,14S)-10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,19-dione?

The InChIKey is QVLOTMSROKOJAF-UNKBOAKGSA-N. The full InChI is InChI=1S/C20H23NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h10-13,15-17,23H,1,3-7H2,2H3/t10?,11-,12-,13+,15?,16?,17+,18-,19-,20-/m0/s1.

What are the key properties of (1S,5R,8R,9R,10S,11S,14S)-10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,19-dione?

(1S,5R,8R,9R,10S,11S,14S)-10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,19-dione has a molecular weight of 325.41 g/mol, XLogP of 1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,8R,9R,10S,11S,14S)-10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,19-dione is sourced from PubChem (CID 163058393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).