(1S,2R,6R,9R,10R,11S,13R,15R)-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-11,13-bis(oxan-2-yloxy)-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosane-17,19-dione

C40H56IN3O6 — CID 11216576

IUPAC(1S,2R,6R,9R,10R,11S,13R,15R)-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-11,13-bis(oxan-2-yloxy)-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosane-17,19-dione
SMILESCC(CI)C1CC[C@H]2[C@@]34CC[C@]5(C[C@@H](OC6CCCCO6)C[C@H](OC6CCCCO6)[C@]5(C)[C@H]3CC[C@]12C)n1c(=O)n(-c2ccccc2)c(=O)n14
InChIInChI=1S/C40H56IN3O6/c1-26(25-41)29-15-16-30-37(29,2)18-17-31-38(3)32(50-34-14-8-10-22-48-34)23-28(49-33-13-7-9-21-47-33)24-39(38)19-20-40(30,31)44-36(46)42(35(45)43(39)44)27-11-5-4-6-12-27/h4-6,11-12,26,28-34H,7-10,13-25H2,1-3H3/t26?,28-,29?,30+,31+,32-,33?,34?,37+,38-,39+,40-/m0/s1
InChIKeyYLTCKYVDPDHBHM-FJNJAHRUSA-N
MW801.81 g/mol
LogP7.14
Rot. Bonds7

About (1S,2R,6R,9R,10R,11S,13R,15R)-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-11,13-bis(oxan-2-yloxy)-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosane-17,19-dione

(1S,2R,6R,9R,10R,11S,13R,15R)-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-11,13-bis(oxan-2-yloxy)-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosane-17,19-dione (PubChem CID 11216576) has the molecular formula C40H56IN3O6 and a molecular weight of 801.81 g/mol. Its IUPAC name is (1S,2R,6R,9R,10R,11S,13R,15R)-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-11,13-bis(oxan-2-yloxy)-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosane-17,19-dione.

Molecular Properties

Compound Name(1S,2R,6R,9R,10R,11S,13R,15R)-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-11,13-bis(oxan-2-yloxy)-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosane-17,19-dione
PubChem CID11216576
Molecular FormulaC40H56IN3O6
Molecular Weight801.81 g/mol
Exact Mass801.32
IUPAC Name(1S,2R,6R,9R,10R,11S,13R,15R)-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-11,13-bis(oxan-2-yloxy)-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosane-17,19-dione
SMILESCC(CI)C1CC[C@H]2[C@@]34CC[C@]5(C[C@@H](OC6CCCCO6)C[C@H](OC6CCCCO6)[C@]5(C)[C@H]3CC[C@]12C)n1c(=O)n(-c2ccccc2)c(=O)n14
InChIInChI=1S/C40H56IN3O6/c1-26(25-41)29-15-16-30-37(29,2)18-17-31-38(3)32(50-34-14-8-10-22-48-34)23-28(49-33-13-7-9-21-47-33)24-39(38)19-20-40(30,31)44-36(46)42(35(45)43(39)44)27-11-5-4-6-12-27/h4-6,11-12,26,28-34H,7-10,13-25H2,1-3H3/t26?,28-,29?,30+,31+,32-,33?,34?,37+,38-,39+,40-/m0/s1
InChIKeyYLTCKYVDPDHBHM-FJNJAHRUSA-N
XLogP7.14
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.81
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze (1S,2R,6R,9R,10R,11S,13R,15R)-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-11,13-bis(oxan-2-yloxy)-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosane-17,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,9R,10R,11S,13R,15R)-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-11,13-bis(oxan-2-yloxy)-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosane-17,19-dione?
The IUPAC name of (1S,2R,6R,9R,10R,11S,13R,15R)-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-11,13-bis(oxan-2-yloxy)-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosane-17,19-dione (CID 11216576) is (1S,2R,6R,9R,10R,11S,13R,15R)-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-11,13-bis(oxan-2-yloxy)-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosane-17,19-dione.
What is the SMILES notation for (1S,2R,6R,9R,10R,11S,13R,15R)-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-11,13-bis(oxan-2-yloxy)-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosane-17,19-dione?
The canonical SMILES for (1S,2R,6R,9R,10R,11S,13R,15R)-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-11,13-bis(oxan-2-yloxy)-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosane-17,19-dione is CC(CI)C1CC[C@H]2[C@@]34CC[C@]5(C[C@@H](OC6CCCCO6)C[C@H](OC6CCCCO6)[C@]5(C)[C@H]3CC[C@]12C)n1c(=O)n(-c2ccccc2)c(=O)n14.
What is the InChIKey of (1S,2R,6R,9R,10R,11S,13R,15R)-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-11,13-bis(oxan-2-yloxy)-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosane-17,19-dione?
The InChIKey is YLTCKYVDPDHBHM-FJNJAHRUSA-N. The full InChI is InChI=1S/C40H56IN3O6/c1-26(25-41)29-15-16-30-37(29,2)18-17-31-38(3)32(50-34-14-8-10-22-48-34)23-28(49-33-13-7-9-21-47-33)24-39(38)19-20-40(30,31)44-36(46)42(35(45)43(39)44)27-11-5-4-6-12-27/h4-6,11-12,26,28-34H,7-10,13-25H2,1-3H3/t26?,28-,29?,30+,31+,32-,33?,34?,37+,38-,39+,40-/m0/s1.
What are the key properties of (1S,2R,6R,9R,10R,11S,13R,15R)-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-11,13-bis(oxan-2-yloxy)-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosane-17,19-dione?
(1S,2R,6R,9R,10R,11S,13R,15R)-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-11,13-bis(oxan-2-yloxy)-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosane-17,19-dione has a molecular weight of 801.81 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,9R,10R,11S,13R,15R)-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-11,13-bis(oxan-2-yloxy)-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosane-17,19-dione is sourced from PubChem (CID 11216576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).