(1S,8R,15R,19S)-4,11-ditert-butyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione

C37H43NO3 — CID 98169535

IUPAC(1S,8R,15R,19S)-4,11-ditert-butyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
SMILESCCCCCOc1ccc(N2C(=O)[C@@H]3[C@@H]4c5cc(C(C)(C)C)ccc5[C@H](c5cc(C(C)(C)C)ccc54)[C@@H]3C2=O)cc1
InChIInChI=1S/C37H43NO3/c1-8-9-10-19-41-25-15-13-24(14-16-25)38-34(39)32-30-27-18-12-23(37(5,6)7)21-29(27)31(33(32)35(38)40)26-17-11-22(20-28(26)30)36(2,3)4/h11-18,20-21,30-33H,8-10,19H2,1-7H3/t30-,31+,32+,33-
InChIKeyWFSIPXKAGXIRMM-NJRHJFJMSA-N
MW549.76 g/mol
LogP8.25
Rot. Bonds6

About (1S,8R,15R,19S)-4,11-ditert-butyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione

(1S,8R,15R,19S)-4,11-ditert-butyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione (PubChem CID 98169535) has the molecular formula C37H43NO3 and a molecular weight of 549.76 g/mol. Its IUPAC name is (1S,8R,15R,19S)-4,11-ditert-butyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione.

Molecular Properties

Compound Name(1S,8R,15R,19S)-4,11-ditert-butyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
PubChem CID98169535
Molecular FormulaC37H43NO3
Molecular Weight549.76 g/mol
Exact Mass549.32
IUPAC Name(1S,8R,15R,19S)-4,11-ditert-butyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
SMILESCCCCCOc1ccc(N2C(=O)[C@@H]3[C@@H]4c5cc(C(C)(C)C)ccc5[C@H](c5cc(C(C)(C)C)ccc54)[C@@H]3C2=O)cc1
InChIInChI=1S/C37H43NO3/c1-8-9-10-19-41-25-15-13-24(14-16-25)38-34(39)32-30-27-18-12-23(37(5,6)7)21-29(27)31(33(32)35(38)40)26-17-11-22(20-28(26)30)36(2,3)4/h11-18,20-21,30-33H,8-10,19H2,1-7H3/t30-,31+,32+,33-
InChIKeyWFSIPXKAGXIRMM-NJRHJFJMSA-N
XLogP8.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.76
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,8R,15R,19S)-4,11-ditert-butyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,8R,15R,19S)-4,11-ditert-butyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?
The IUPAC name of (1S,8R,15R,19S)-4,11-ditert-butyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione (CID 98169535) is (1S,8R,15R,19S)-4,11-ditert-butyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione.
What is the SMILES notation for (1S,8R,15R,19S)-4,11-ditert-butyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?
The canonical SMILES for (1S,8R,15R,19S)-4,11-ditert-butyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione is CCCCCOc1ccc(N2C(=O)[C@@H]3[C@@H]4c5cc(C(C)(C)C)ccc5[C@H](c5cc(C(C)(C)C)ccc54)[C@@H]3C2=O)cc1.
What is the InChIKey of (1S,8R,15R,19S)-4,11-ditert-butyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?
The InChIKey is WFSIPXKAGXIRMM-NJRHJFJMSA-N. The full InChI is InChI=1S/C37H43NO3/c1-8-9-10-19-41-25-15-13-24(14-16-25)38-34(39)32-30-27-18-12-23(37(5,6)7)21-29(27)31(33(32)35(38)40)26-17-11-22(20-28(26)30)36(2,3)4/h11-18,20-21,30-33H,8-10,19H2,1-7H3/t30-,31+,32+,33-.
What are the key properties of (1S,8R,15R,19S)-4,11-ditert-butyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?
(1S,8R,15R,19S)-4,11-ditert-butyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione has a molecular weight of 549.76 g/mol, XLogP of 8.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,15R,19S)-4,11-ditert-butyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione is sourced from PubChem (CID 98169535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).