(17S,23S)-14-ethenyl-7,7,14-trimethyl-8-oxa-12,15,21-triazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2(11),3,5,9-pentaene-16,22-dione

C25H27N3O3 — CID 155544958

IUPAC(17S,23S)-14-ethenyl-7,7,14-trimethyl-8-oxa-12,15,21-triazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2(11),3,5,9-pentaene-16,22-dione
SMILESC=CC1(C)c2[nH]c3cc4c(cc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21)C=CC(C)(C)O4
InChIInChI=1S/C25H27N3O3/c1-5-25(4)21-16(12-19-22(29)27-10-6-7-18(27)23(30)28(19)25)15-11-14-8-9-24(2,3)31-20(14)13-17(15)26-21/h5,8-9,11,13,18-19,26H,1,6-7,10,12H2,2-4H3/t18-,19-,25?/m0/s1
InChIKeyIKCFVCSBYDMRCO-NHDFCTKWSA-N
MW417.51 g/mol
LogP3.51
Rot. Bonds1

About (17S,23S)-14-ethenyl-7,7,14-trimethyl-8-oxa-12,15,21-triazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2(11),3,5,9-pentaene-16,22-dione

(17S,23S)-14-ethenyl-7,7,14-trimethyl-8-oxa-12,15,21-triazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2(11),3,5,9-pentaene-16,22-dione (PubChem CID 155544958) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is (17S,23S)-14-ethenyl-7,7,14-trimethyl-8-oxa-12,15,21-triazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2(11),3,5,9-pentaene-16,22-dione.

Molecular Properties

Compound Name(17S,23S)-14-ethenyl-7,7,14-trimethyl-8-oxa-12,15,21-triazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2(11),3,5,9-pentaene-16,22-dione
PubChem CID155544958
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name(17S,23S)-14-ethenyl-7,7,14-trimethyl-8-oxa-12,15,21-triazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2(11),3,5,9-pentaene-16,22-dione
SMILESC=CC1(C)c2[nH]c3cc4c(cc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21)C=CC(C)(C)O4
InChIInChI=1S/C25H27N3O3/c1-5-25(4)21-16(12-19-22(29)27-10-6-7-18(27)23(30)28(19)25)15-11-14-8-9-24(2,3)31-20(14)13-17(15)26-21/h5,8-9,11,13,18-19,26H,1,6-7,10,12H2,2-4H3/t18-,19-,25?/m0/s1
InChIKeyIKCFVCSBYDMRCO-NHDFCTKWSA-N
XLogP3.51
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (17S,23S)-14-ethenyl-7,7,14-trimethyl-8-oxa-12,15,21-triazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2(11),3,5,9-pentaene-16,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17S,23S)-14-ethenyl-7,7,14-trimethyl-8-oxa-12,15,21-triazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2(11),3,5,9-pentaene-16,22-dione?
The IUPAC name of (17S,23S)-14-ethenyl-7,7,14-trimethyl-8-oxa-12,15,21-triazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2(11),3,5,9-pentaene-16,22-dione (CID 155544958) is (17S,23S)-14-ethenyl-7,7,14-trimethyl-8-oxa-12,15,21-triazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2(11),3,5,9-pentaene-16,22-dione.
What is the SMILES notation for (17S,23S)-14-ethenyl-7,7,14-trimethyl-8-oxa-12,15,21-triazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2(11),3,5,9-pentaene-16,22-dione?
The canonical SMILES for (17S,23S)-14-ethenyl-7,7,14-trimethyl-8-oxa-12,15,21-triazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2(11),3,5,9-pentaene-16,22-dione is C=CC1(C)c2[nH]c3cc4c(cc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21)C=CC(C)(C)O4.
What is the InChIKey of (17S,23S)-14-ethenyl-7,7,14-trimethyl-8-oxa-12,15,21-triazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2(11),3,5,9-pentaene-16,22-dione?
The InChIKey is IKCFVCSBYDMRCO-NHDFCTKWSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-5-25(4)21-16(12-19-22(29)27-10-6-7-18(27)23(30)28(19)25)15-11-14-8-9-24(2,3)31-20(14)13-17(15)26-21/h5,8-9,11,13,18-19,26H,1,6-7,10,12H2,2-4H3/t18-,19-,25?/m0/s1.
What are the key properties of (17S,23S)-14-ethenyl-7,7,14-trimethyl-8-oxa-12,15,21-triazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2(11),3,5,9-pentaene-16,22-dione?
(17S,23S)-14-ethenyl-7,7,14-trimethyl-8-oxa-12,15,21-triazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2(11),3,5,9-pentaene-16,22-dione has a molecular weight of 417.51 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (17S,23S)-14-ethenyl-7,7,14-trimethyl-8-oxa-12,15,21-triazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2(11),3,5,9-pentaene-16,22-dione is sourced from PubChem (CID 155544958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).