(11S,15S,16S,20S,24Z)-20-[(2S)-butan-2-yl]-13,13-dimethyl-5,7,12,14,22-pentaoxa-1,19-diazapentacyclo[14.10.0.02,10.04,8.011,15]hexacosa-2,4(8),9,24-tetraene-18,21-dione

C25H32N2O7 — CID 73349060

IUPAC(11S,15S,16S,20S,24Z)-20-[(2S)-butan-2-yl]-13,13-dimethyl-5,7,12,14,22-pentaoxa-1,19-diazapentacyclo[14.10.0.02,10.04,8.011,15]hexacosa-2,4(8),9,24-tetraene-18,21-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)C[C@H]2[C@@H]3OC(C)(C)O[C@H]3c3cc4c(cc3N2C/C=C\COC1=O)OCO4
InChIInChI=1S/C25H32N2O7/c1-5-14(2)21-24(29)30-9-7-6-8-27-16-11-19-18(31-13-32-19)10-15(16)22-23(34-25(3,4)33-22)17(27)12-20(28)26-21/h6-7,10-11,14,17,21-23H,5,8-9,12-13H2,1-4H3,(H,26,28)/b7-6-/t14-,17-,21-,22-,23-/m0/s1
InChIKeyPOOBVIIOSGLSIX-LCSOLWEISA-N
MW472.54 g/mol
LogP2.83
Rot. Bonds2

About (11S,15S,16S,20S,24Z)-20-[(2S)-butan-2-yl]-13,13-dimethyl-5,7,12,14,22-pentaoxa-1,19-diazapentacyclo[14.10.0.02,10.04,8.011,15]hexacosa-2,4(8),9,24-tetraene-18,21-dione

(11S,15S,16S,20S,24Z)-20-[(2S)-butan-2-yl]-13,13-dimethyl-5,7,12,14,22-pentaoxa-1,19-diazapentacyclo[14.10.0.02,10.04,8.011,15]hexacosa-2,4(8),9,24-tetraene-18,21-dione (PubChem CID 73349060) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is (11S,15S,16S,20S,24Z)-20-[(2S)-butan-2-yl]-13,13-dimethyl-5,7,12,14,22-pentaoxa-1,19-diazapentacyclo[14.10.0.02,10.04,8.011,15]hexacosa-2,4(8),9,24-tetraene-18,21-dione.

Molecular Properties

Compound Name(11S,15S,16S,20S,24Z)-20-[(2S)-butan-2-yl]-13,13-dimethyl-5,7,12,14,22-pentaoxa-1,19-diazapentacyclo[14.10.0.02,10.04,8.011,15]hexacosa-2,4(8),9,24-tetraene-18,21-dione
PubChem CID73349060
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Name(11S,15S,16S,20S,24Z)-20-[(2S)-butan-2-yl]-13,13-dimethyl-5,7,12,14,22-pentaoxa-1,19-diazapentacyclo[14.10.0.02,10.04,8.011,15]hexacosa-2,4(8),9,24-tetraene-18,21-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)C[C@H]2[C@@H]3OC(C)(C)O[C@H]3c3cc4c(cc3N2C/C=C\COC1=O)OCO4
InChIInChI=1S/C25H32N2O7/c1-5-14(2)21-24(29)30-9-7-6-8-27-16-11-19-18(31-13-32-19)10-15(16)22-23(34-25(3,4)33-22)17(27)12-20(28)26-21/h6-7,10-11,14,17,21-23H,5,8-9,12-13H2,1-4H3,(H,26,28)/b7-6-/t14-,17-,21-,22-,23-/m0/s1
InChIKeyPOOBVIIOSGLSIX-LCSOLWEISA-N
XLogP2.83
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (11S,15S,16S,20S,24Z)-20-[(2S)-butan-2-yl]-13,13-dimethyl-5,7,12,14,22-pentaoxa-1,19-diazapentacyclo[14.10.0.02,10.04,8.011,15]hexacosa-2,4(8),9,24-tetraene-18,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,15S,16S,20S,24Z)-20-[(2S)-butan-2-yl]-13,13-dimethyl-5,7,12,14,22-pentaoxa-1,19-diazapentacyclo[14.10.0.02,10.04,8.011,15]hexacosa-2,4(8),9,24-tetraene-18,21-dione?
The IUPAC name of (11S,15S,16S,20S,24Z)-20-[(2S)-butan-2-yl]-13,13-dimethyl-5,7,12,14,22-pentaoxa-1,19-diazapentacyclo[14.10.0.02,10.04,8.011,15]hexacosa-2,4(8),9,24-tetraene-18,21-dione (CID 73349060) is (11S,15S,16S,20S,24Z)-20-[(2S)-butan-2-yl]-13,13-dimethyl-5,7,12,14,22-pentaoxa-1,19-diazapentacyclo[14.10.0.02,10.04,8.011,15]hexacosa-2,4(8),9,24-tetraene-18,21-dione.
What is the SMILES notation for (11S,15S,16S,20S,24Z)-20-[(2S)-butan-2-yl]-13,13-dimethyl-5,7,12,14,22-pentaoxa-1,19-diazapentacyclo[14.10.0.02,10.04,8.011,15]hexacosa-2,4(8),9,24-tetraene-18,21-dione?
The canonical SMILES for (11S,15S,16S,20S,24Z)-20-[(2S)-butan-2-yl]-13,13-dimethyl-5,7,12,14,22-pentaoxa-1,19-diazapentacyclo[14.10.0.02,10.04,8.011,15]hexacosa-2,4(8),9,24-tetraene-18,21-dione is CC[C@H](C)[C@@H]1NC(=O)C[C@H]2[C@@H]3OC(C)(C)O[C@H]3c3cc4c(cc3N2C/C=C\COC1=O)OCO4.
What is the InChIKey of (11S,15S,16S,20S,24Z)-20-[(2S)-butan-2-yl]-13,13-dimethyl-5,7,12,14,22-pentaoxa-1,19-diazapentacyclo[14.10.0.02,10.04,8.011,15]hexacosa-2,4(8),9,24-tetraene-18,21-dione?
The InChIKey is POOBVIIOSGLSIX-LCSOLWEISA-N. The full InChI is InChI=1S/C25H32N2O7/c1-5-14(2)21-24(29)30-9-7-6-8-27-16-11-19-18(31-13-32-19)10-15(16)22-23(34-25(3,4)33-22)17(27)12-20(28)26-21/h6-7,10-11,14,17,21-23H,5,8-9,12-13H2,1-4H3,(H,26,28)/b7-6-/t14-,17-,21-,22-,23-/m0/s1.
What are the key properties of (11S,15S,16S,20S,24Z)-20-[(2S)-butan-2-yl]-13,13-dimethyl-5,7,12,14,22-pentaoxa-1,19-diazapentacyclo[14.10.0.02,10.04,8.011,15]hexacosa-2,4(8),9,24-tetraene-18,21-dione?
(11S,15S,16S,20S,24Z)-20-[(2S)-butan-2-yl]-13,13-dimethyl-5,7,12,14,22-pentaoxa-1,19-diazapentacyclo[14.10.0.02,10.04,8.011,15]hexacosa-2,4(8),9,24-tetraene-18,21-dione has a molecular weight of 472.54 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,15S,16S,20S,24Z)-20-[(2S)-butan-2-yl]-13,13-dimethyl-5,7,12,14,22-pentaoxa-1,19-diazapentacyclo[14.10.0.02,10.04,8.011,15]hexacosa-2,4(8),9,24-tetraene-18,21-dione is sourced from PubChem (CID 73349060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).