(11S,15S,16S,20S,24Z)-20-benzyl-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

C28H30N2O7 — CID 71816352

IUPAC(11S,15S,16S,20S,24Z)-20-benzyl-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
SMILESCC1(C)O[C@@H]2[C@@H](O1)c1cc3c(cc1N1C/C=C\COC(=O)[C@H](Cc4ccccc4)NC(=O)C[C@@H]21)OCO3
InChIInChI=1S/C28H30N2O7/c1-28(2)36-25-18-13-22-23(35-16-34-22)14-20(18)30-10-6-7-11-33-27(32)19(12-17-8-4-3-5-9-17)29-24(31)15-21(30)26(25)37-28/h3-9,13-14,19,21,25-26H,10-12,15-16H2,1-2H3,(H,29,31)/b7-6-/t19-,21-,25-,26-/m0/s1
InChIKeyUGWKBVOUMXZLTB-XVYNABDOSA-N
MW506.56 g/mol
LogP3.03
Rot. Bonds2

About (11S,15S,16S,20S,24Z)-20-benzyl-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-benzyl-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 71816352) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is (11S,15S,16S,20S,24Z)-20-benzyl-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-benzyl-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 CID71816352
Molecular FormulaC28H30N2O7
Molecular Weight506.56 g/mol
Exact Mass506.21
IUPAC Name(11S,15S,16S,20S,24Z)-20-benzyl-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
SMILESCC1(C)O[C@@H]2[C@@H](O1)c1cc3c(cc1N1C/C=C\COC(=O)[C@H](Cc4ccccc4)NC(=O)C[C@@H]21)OCO3
InChIInChI=1S/C28H30N2O7/c1-28(2)36-25-18-13-22-23(35-16-34-22)14-20(18)30-10-6-7-11-33-27(32)19(12-17-8-4-3-5-9-17)29-24(31)15-21(30)26(25)37-28/h3-9,13-14,19,21,25-26H,10-12,15-16H2,1-2H3,(H,29,31)/b7-6-/t19-,21-,25-,26-/m0/s1
InChIKeyUGWKBVOUMXZLTB-XVYNABDOSA-N
XLogP3.03
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.03
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-benzyl-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (11S,15S,16S,20S,24Z)-20-benzyl-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-benzyl-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 71816352) is (11S,15S,16S,20S,24Z)-20-benzyl-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-benzyl-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-benzyl-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 CC1(C)O[C@@H]2[C@@H](O1)c1cc3c(cc1N1C/C=C\COC(=O)[C@H](Cc4ccccc4)NC(=O)C[C@@H]21)OCO3.
What is the InChIKey of (11S,15S,16S,20S,24Z)-20-benzyl-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 UGWKBVOUMXZLTB-XVYNABDOSA-N. The full InChI is InChI=1S/C28H30N2O7/c1-28(2)36-25-18-13-22-23(35-16-34-22)14-20(18)30-10-6-7-11-33-27(32)19(12-17-8-4-3-5-9-17)29-24(31)15-21(30)26(25)37-28/h3-9,13-14,19,21,25-26H,10-12,15-16H2,1-2H3,(H,29,31)/b7-6-/t19-,21-,25-,26-/m0/s1.
What are the key properties of (11S,15S,16S,20S,24Z)-20-benzyl-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-benzyl-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 506.56 g/mol, XLogP of 3.03, 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-benzyl-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 71816352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).