(1S,17S,19S)-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[17.6.2.01,17.03,15.04,13.07,12.019,24]heptacosa-3(15),4(13),5,7(12),10-pentaen-27-one

C27H33N3O2 — CID 24766663

IUPAC(1S,17S,19S)-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[17.6.2.01,17.03,15.04,13.07,12.019,24]heptacosa-3(15),4(13),5,7(12),10-pentaen-27-one
SMILESCC1(C)C=Cc2c(ccc3c4c([nH]c23)C(C)(C)[C@@H]2C[C@]35CCCCN3C[C@@]2(C4)NC5=O)O1
InChIInChI=1S/C27H33N3O2/c1-24(2)11-9-17-19(32-24)8-7-16-18-13-26-15-30-12-6-5-10-27(30,23(31)29-26)14-20(26)25(3,4)22(18)28-21(16)17/h7-9,11,20,28H,5-6,10,12-15H2,1-4H3,(H,29,31)/t20-,26+,27-/m0/s1
InChIKeyHUDGSMXMPQZCPJ-BAURHKQJSA-N
MW431.58 g/mol
LogP4.30
Rot. Bonds

About (1S,17S,19S)-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[17.6.2.01,17.03,15.04,13.07,12.019,24]heptacosa-3(15),4(13),5,7(12),10-pentaen-27-one

(1S,17S,19S)-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[17.6.2.01,17.03,15.04,13.07,12.019,24]heptacosa-3(15),4(13),5,7(12),10-pentaen-27-one (PubChem CID 24766663) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is (1S,17S,19S)-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[17.6.2.01,17.03,15.04,13.07,12.019,24]heptacosa-3(15),4(13),5,7(12),10-pentaen-27-one.

Molecular Properties

Compound Name(1S,17S,19S)-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[17.6.2.01,17.03,15.04,13.07,12.019,24]heptacosa-3(15),4(13),5,7(12),10-pentaen-27-one
PubChem CID24766663
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name(1S,17S,19S)-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[17.6.2.01,17.03,15.04,13.07,12.019,24]heptacosa-3(15),4(13),5,7(12),10-pentaen-27-one
SMILESCC1(C)C=Cc2c(ccc3c4c([nH]c23)C(C)(C)[C@@H]2C[C@]35CCCCN3C[C@@]2(C4)NC5=O)O1
InChIInChI=1S/C27H33N3O2/c1-24(2)11-9-17-19(32-24)8-7-16-18-13-26-15-30-12-6-5-10-27(30,23(31)29-26)14-20(26)25(3,4)22(18)28-21(16)17/h7-9,11,20,28H,5-6,10,12-15H2,1-4H3,(H,29,31)/t20-,26+,27-/m0/s1
InChIKeyHUDGSMXMPQZCPJ-BAURHKQJSA-N
XLogP4.30
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,17S,19S)-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[17.6.2.01,17.03,15.04,13.07,12.019,24]heptacosa-3(15),4(13),5,7(12),10-pentaen-27-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,17S,19S)-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[17.6.2.01,17.03,15.04,13.07,12.019,24]heptacosa-3(15),4(13),5,7(12),10-pentaen-27-one?
The IUPAC name of (1S,17S,19S)-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[17.6.2.01,17.03,15.04,13.07,12.019,24]heptacosa-3(15),4(13),5,7(12),10-pentaen-27-one (CID 24766663) is (1S,17S,19S)-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[17.6.2.01,17.03,15.04,13.07,12.019,24]heptacosa-3(15),4(13),5,7(12),10-pentaen-27-one.
What is the SMILES notation for (1S,17S,19S)-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[17.6.2.01,17.03,15.04,13.07,12.019,24]heptacosa-3(15),4(13),5,7(12),10-pentaen-27-one?
The canonical SMILES for (1S,17S,19S)-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[17.6.2.01,17.03,15.04,13.07,12.019,24]heptacosa-3(15),4(13),5,7(12),10-pentaen-27-one is CC1(C)C=Cc2c(ccc3c4c([nH]c23)C(C)(C)[C@@H]2C[C@]35CCCCN3C[C@@]2(C4)NC5=O)O1.
What is the InChIKey of (1S,17S,19S)-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[17.6.2.01,17.03,15.04,13.07,12.019,24]heptacosa-3(15),4(13),5,7(12),10-pentaen-27-one?
The InChIKey is HUDGSMXMPQZCPJ-BAURHKQJSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-24(2)11-9-17-19(32-24)8-7-16-18-13-26-15-30-12-6-5-10-27(30,23(31)29-26)14-20(26)25(3,4)22(18)28-21(16)17/h7-9,11,20,28H,5-6,10,12-15H2,1-4H3,(H,29,31)/t20-,26+,27-/m0/s1.
What are the key properties of (1S,17S,19S)-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[17.6.2.01,17.03,15.04,13.07,12.019,24]heptacosa-3(15),4(13),5,7(12),10-pentaen-27-one?
(1S,17S,19S)-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[17.6.2.01,17.03,15.04,13.07,12.019,24]heptacosa-3(15),4(13),5,7(12),10-pentaen-27-one has a molecular weight of 431.58 g/mol, XLogP of 4.30, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,17S,19S)-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[17.6.2.01,17.03,15.04,13.07,12.019,24]heptacosa-3(15),4(13),5,7(12),10-pentaen-27-one is sourced from PubChem (CID 24766663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).