(1S,12R,13R,18S)-12,13,17,17-tetramethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2(10),4,6,8,16(20)-pentaen-18-ol

C23H29NO — CID 46831719

IUPAC(1S,12R,13R,18S)-12,13,17,17-tetramethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2(10),4,6,8,16(20)-pentaen-18-ol
SMILESC[C@@H]1CCC2=C3[C@H](C[C@H](O)C2(C)C)c2[nH]c4ccccc4c2C[C@@]31C
InChIInChI=1S/C23H29NO/c1-13-9-10-17-20-15(11-19(25)22(17,2)3)21-16(12-23(13,20)4)14-7-5-6-8-18(14)24-21/h5-8,13,15,19,24-25H,9-12H2,1-4H3/t13-,15+,19+,23-/m1/s1
InChIKeyMIQYAOWHEHWVNN-ISJXTJTLSA-N
MW335.49 g/mol
LogP5.33
Rot. Bonds

About (1S,12R,13R,18S)-12,13,17,17-tetramethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2(10),4,6,8,16(20)-pentaen-18-ol

(1S,12R,13R,18S)-12,13,17,17-tetramethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2(10),4,6,8,16(20)-pentaen-18-ol (PubChem CID 46831719) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is (1S,12R,13R,18S)-12,13,17,17-tetramethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2(10),4,6,8,16(20)-pentaen-18-ol.

Molecular Properties

Compound Name(1S,12R,13R,18S)-12,13,17,17-tetramethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2(10),4,6,8,16(20)-pentaen-18-ol
PubChem CID46831719
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC Name(1S,12R,13R,18S)-12,13,17,17-tetramethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2(10),4,6,8,16(20)-pentaen-18-ol
SMILESC[C@@H]1CCC2=C3[C@H](C[C@H](O)C2(C)C)c2[nH]c4ccccc4c2C[C@@]31C
InChIInChI=1S/C23H29NO/c1-13-9-10-17-20-15(11-19(25)22(17,2)3)21-16(12-23(13,20)4)14-7-5-6-8-18(14)24-21/h5-8,13,15,19,24-25H,9-12H2,1-4H3/t13-,15+,19+,23-/m1/s1
InChIKeyMIQYAOWHEHWVNN-ISJXTJTLSA-N
XLogP5.33
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,12R,13R,18S)-12,13,17,17-tetramethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2(10),4,6,8,16(20)-pentaen-18-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12R,13R,18S)-12,13,17,17-tetramethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2(10),4,6,8,16(20)-pentaen-18-ol?
The IUPAC name of (1S,12R,13R,18S)-12,13,17,17-tetramethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2(10),4,6,8,16(20)-pentaen-18-ol (CID 46831719) is (1S,12R,13R,18S)-12,13,17,17-tetramethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2(10),4,6,8,16(20)-pentaen-18-ol.
What is the SMILES notation for (1S,12R,13R,18S)-12,13,17,17-tetramethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2(10),4,6,8,16(20)-pentaen-18-ol?
The canonical SMILES for (1S,12R,13R,18S)-12,13,17,17-tetramethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2(10),4,6,8,16(20)-pentaen-18-ol is C[C@@H]1CCC2=C3[C@H](C[C@H](O)C2(C)C)c2[nH]c4ccccc4c2C[C@@]31C.
What is the InChIKey of (1S,12R,13R,18S)-12,13,17,17-tetramethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2(10),4,6,8,16(20)-pentaen-18-ol?
The InChIKey is MIQYAOWHEHWVNN-ISJXTJTLSA-N. The full InChI is InChI=1S/C23H29NO/c1-13-9-10-17-20-15(11-19(25)22(17,2)3)21-16(12-23(13,20)4)14-7-5-6-8-18(14)24-21/h5-8,13,15,19,24-25H,9-12H2,1-4H3/t13-,15+,19+,23-/m1/s1.
What are the key properties of (1S,12R,13R,18S)-12,13,17,17-tetramethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2(10),4,6,8,16(20)-pentaen-18-ol?
(1S,12R,13R,18S)-12,13,17,17-tetramethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2(10),4,6,8,16(20)-pentaen-18-ol has a molecular weight of 335.49 g/mol, XLogP of 5.33, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R,13R,18S)-12,13,17,17-tetramethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2(10),4,6,8,16(20)-pentaen-18-ol is sourced from PubChem (CID 46831719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).