(1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol

C23H33NO2 — CID 11725766

IUPAC(1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol
SMILESCC1(C)C2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@@]2(C)Cc2cnoc21
InChIInChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14-13-24-26-19(14)20)8-10-22(4)17(15)9-11-23(22,5)25/h7,13,15-17,25H,6,8-12H2,1-5H3/t15-,16+,17+,21-,22+,23+/m1/s1
InChIKeyAXLOCHLTNQDFFS-BESJYZOMSA-N
MW355.52 g/mol
LogP5.04
Rot. Bonds

About (1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol

(1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol (PubChem CID 11725766) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is (1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol.

Molecular Properties

Compound Name(1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol
PubChem CID11725766
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name(1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol
SMILESCC1(C)C2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@@]2(C)Cc2cnoc21
InChIInChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14-13-24-26-19(14)20)8-10-22(4)17(15)9-11-23(22,5)25/h7,13,15-17,25H,6,8-12H2,1-5H3/t15-,16+,17+,21-,22+,23+/m1/s1
InChIKeyAXLOCHLTNQDFFS-BESJYZOMSA-N
XLogP5.04
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol?
The IUPAC name of (1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol (CID 11725766) is (1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol.
What is the SMILES notation for (1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol?
The canonical SMILES for (1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol is CC1(C)C2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@@]2(C)Cc2cnoc21.
What is the InChIKey of (1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol?
The InChIKey is AXLOCHLTNQDFFS-BESJYZOMSA-N. The full InChI is InChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14-13-24-26-19(14)20)8-10-22(4)17(15)9-11-23(22,5)25/h7,13,15-17,25H,6,8-12H2,1-5H3/t15-,16+,17+,21-,22+,23+/m1/s1.
What are the key properties of (1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol?
(1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol has a molecular weight of 355.52 g/mol, XLogP of 5.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol is sourced from PubChem (CID 11725766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).