(1R,6S,7R,8S,9R,14S,15R,16S,17R,22S,23R,24S,25R,30S,31R,32S)-7,8,15,16,23,24,31,32-octahydroxy-33,34,35,36-tetraoxa-3,11,19,27-tetrazapentacyclo[28.2.1.16,9.114,17.122,25]hexatriacontane-4,12,20,28-tetrone

C28H44N4O16 — CID 11735115

IUPAC(1R,6S,7R,8S,9R,14S,15R,16S,17R,22S,23R,24S,25R,30S,31R,32S)-7,8,15,16,23,24,31,32-octahydroxy-33,34,35,36-tetraoxa-3,11,19,27-tetrazapentacyclo[28.2.1.16,9.114,17.122,25]hexatriacontane-4,12,20,28-tetrone
SMILESO=C1C[C@@H]2O[C@H](CNC(=O)C[C@@H]3O[C@H](CNC(=O)C[C@@H]4O[C@H](CNC(=O)C[C@@H]5O[C@H](CN1)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O
InChIInChI=1S/C28H44N4O16/c33-17-1-9-21(37)25(41)13(45-9)6-30-18(34)3-11-23(39)27(43)15(47-11)8-32-20(36)4-12-24(40)28(44)16(48-12)7-31-19(35)2-10-22(38)26(42)14(46-10)5-29-17/h9-16,21-28,37-44H,1-8H2,(H,29,33)(H,30,34)(H,31,35)(H,32,36)/t9-,10-,11-,12-,13+,14+,15+,16+,21-,22-,23-,24-,25+,26+,27+,28+/m0/s1
InChIKeyTVBCFEHETVVTGQ-WFBUGNPZSA-N
MW692.67 g/mol
LogP-8.02
Rot. Bonds

About (1R,6S,7R,8S,9R,14S,15R,16S,17R,22S,23R,24S,25R,30S,31R,32S)-7,8,15,16,23,24,31,32-octahydroxy-33,34,35,36-tetraoxa-3,11,19,27-tetrazapentacyclo[28.2.1.16,9.114,17.122,25]hexatriacontane-4,12,20,28-tetrone

(1R,6S,7R,8S,9R,14S,15R,16S,17R,22S,23R,24S,25R,30S,31R,32S)-7,8,15,16,23,24,31,32-octahydroxy-33,34,35,36-tetraoxa-3,11,19,27-tetrazapentacyclo[28.2.1.16,9.114,17.122,25]hexatriacontane-4,12,20,28-tetrone (PubChem CID 11735115) has the molecular formula C28H44N4O16 and a molecular weight of 692.67 g/mol. Its IUPAC name is (1R,6S,7R,8S,9R,14S,15R,16S,17R,22S,23R,24S,25R,30S,31R,32S)-7,8,15,16,23,24,31,32-octahydroxy-33,34,35,36-tetraoxa-3,11,19,27-tetrazapentacyclo[28.2.1.16,9.114,17.122,25]hexatriacontane-4,12,20,28-tetrone.

Molecular Properties

Compound Name(1R,6S,7R,8S,9R,14S,15R,16S,17R,22S,23R,24S,25R,30S,31R,32S)-7,8,15,16,23,24,31,32-octahydroxy-33,34,35,36-tetraoxa-3,11,19,27-tetrazapentacyclo[28.2.1.16,9.114,17.122,25]hexatriacontane-4,12,20,28-tetrone
PubChem CID11735115
Molecular FormulaC28H44N4O16
Molecular Weight692.67 g/mol
Exact Mass692.28
IUPAC Name(1R,6S,7R,8S,9R,14S,15R,16S,17R,22S,23R,24S,25R,30S,31R,32S)-7,8,15,16,23,24,31,32-octahydroxy-33,34,35,36-tetraoxa-3,11,19,27-tetrazapentacyclo[28.2.1.16,9.114,17.122,25]hexatriacontane-4,12,20,28-tetrone
SMILESO=C1C[C@@H]2O[C@H](CNC(=O)C[C@@H]3O[C@H](CNC(=O)C[C@@H]4O[C@H](CNC(=O)C[C@@H]5O[C@H](CN1)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O
InChIInChI=1S/C28H44N4O16/c33-17-1-9-21(37)25(41)13(45-9)6-30-18(34)3-11-23(39)27(43)15(47-11)8-32-20(36)4-12-24(40)28(44)16(48-12)7-31-19(35)2-10-22(38)26(42)14(46-10)5-29-17/h9-16,21-28,37-44H,1-8H2,(H,29,33)(H,30,34)(H,31,35)(H,32,36)/t9-,10-,11-,12-,13+,14+,15+,16+,21-,22-,23-,24-,25+,26+,27+,28+/m0/s1
InChIKeyTVBCFEHETVVTGQ-WFBUGNPZSA-N
XLogP-8.02
TPSA315.16 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.67
LogP ≤ 5-8.02
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze (1R,6S,7R,8S,9R,14S,15R,16S,17R,22S,23R,24S,25R,30S,31R,32S)-7,8,15,16,23,24,31,32-octahydroxy-33,34,35,36-tetraoxa-3,11,19,27-tetrazapentacyclo[28.2.1.16,9.114,17.122,25]hexatriacontane-4,12,20,28-tetrone with MolForge

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Related Compounds

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(1R,3R,4R,5S,6R,8S,16R,17S,18R,19R)-6,19-diamino-4,5,17,18-tetrahydroxy-2,20-dioxa-9,14-diazatricyclo[14.3.1.03,8]icosane-10,13-dione
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Frequently Asked Questions

What is the IUPAC name of (1R,6S,7R,8S,9R,14S,15R,16S,17R,22S,23R,24S,25R,30S,31R,32S)-7,8,15,16,23,24,31,32-octahydroxy-33,34,35,36-tetraoxa-3,11,19,27-tetrazapentacyclo[28.2.1.16,9.114,17.122,25]hexatriacontane-4,12,20,28-tetrone?
The IUPAC name of (1R,6S,7R,8S,9R,14S,15R,16S,17R,22S,23R,24S,25R,30S,31R,32S)-7,8,15,16,23,24,31,32-octahydroxy-33,34,35,36-tetraoxa-3,11,19,27-tetrazapentacyclo[28.2.1.16,9.114,17.122,25]hexatriacontane-4,12,20,28-tetrone (CID 11735115) is (1R,6S,7R,8S,9R,14S,15R,16S,17R,22S,23R,24S,25R,30S,31R,32S)-7,8,15,16,23,24,31,32-octahydroxy-33,34,35,36-tetraoxa-3,11,19,27-tetrazapentacyclo[28.2.1.16,9.114,17.122,25]hexatriacontane-4,12,20,28-tetrone.
What is the SMILES notation for (1R,6S,7R,8S,9R,14S,15R,16S,17R,22S,23R,24S,25R,30S,31R,32S)-7,8,15,16,23,24,31,32-octahydroxy-33,34,35,36-tetraoxa-3,11,19,27-tetrazapentacyclo[28.2.1.16,9.114,17.122,25]hexatriacontane-4,12,20,28-tetrone?
The canonical SMILES for (1R,6S,7R,8S,9R,14S,15R,16S,17R,22S,23R,24S,25R,30S,31R,32S)-7,8,15,16,23,24,31,32-octahydroxy-33,34,35,36-tetraoxa-3,11,19,27-tetrazapentacyclo[28.2.1.16,9.114,17.122,25]hexatriacontane-4,12,20,28-tetrone is O=C1C[C@@H]2O[C@H](CNC(=O)C[C@@H]3O[C@H](CNC(=O)C[C@@H]4O[C@H](CNC(=O)C[C@@H]5O[C@H](CN1)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O.
What is the InChIKey of (1R,6S,7R,8S,9R,14S,15R,16S,17R,22S,23R,24S,25R,30S,31R,32S)-7,8,15,16,23,24,31,32-octahydroxy-33,34,35,36-tetraoxa-3,11,19,27-tetrazapentacyclo[28.2.1.16,9.114,17.122,25]hexatriacontane-4,12,20,28-tetrone?
The InChIKey is TVBCFEHETVVTGQ-WFBUGNPZSA-N. The full InChI is InChI=1S/C28H44N4O16/c33-17-1-9-21(37)25(41)13(45-9)6-30-18(34)3-11-23(39)27(43)15(47-11)8-32-20(36)4-12-24(40)28(44)16(48-12)7-31-19(35)2-10-22(38)26(42)14(46-10)5-29-17/h9-16,21-28,37-44H,1-8H2,(H,29,33)(H,30,34)(H,31,35)(H,32,36)/t9-,10-,11-,12-,13+,14+,15+,16+,21-,22-,23-,24-,25+,26+,27+,28+/m0/s1.
What are the key properties of (1R,6S,7R,8S,9R,14S,15R,16S,17R,22S,23R,24S,25R,30S,31R,32S)-7,8,15,16,23,24,31,32-octahydroxy-33,34,35,36-tetraoxa-3,11,19,27-tetrazapentacyclo[28.2.1.16,9.114,17.122,25]hexatriacontane-4,12,20,28-tetrone?
(1R,6S,7R,8S,9R,14S,15R,16S,17R,22S,23R,24S,25R,30S,31R,32S)-7,8,15,16,23,24,31,32-octahydroxy-33,34,35,36-tetraoxa-3,11,19,27-tetrazapentacyclo[28.2.1.16,9.114,17.122,25]hexatriacontane-4,12,20,28-tetrone has a molecular weight of 692.67 g/mol, XLogP of -8.02, 0 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7R,8S,9R,14S,15R,16S,17R,22S,23R,24S,25R,30S,31R,32S)-7,8,15,16,23,24,31,32-octahydroxy-33,34,35,36-tetraoxa-3,11,19,27-tetrazapentacyclo[28.2.1.16,9.114,17.122,25]hexatriacontane-4,12,20,28-tetrone is sourced from PubChem (CID 11735115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).