(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(oxiran-2-ylmethyl)-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene

C44H50N4O4+2 — CID 11445845

IUPAC(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(oxiran-2-ylmethyl)-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene
SMILESC1=C2C[N+]3(CC4CO4)CC[C@]45c6ccccc6N6[C@@H]7OCC=C8C[N+]9(CC%10CO%10)CC[C@]%10%11c%12ccccc%12N([C@H](OC1)[C@@H]([C@H]64)[C@H]2C[C@@H]53)[C@H]%10[C@H]7[C@H]8C[C@@H]%119
InChIInChI=1S/C44H50N4O4/c1-3-7-33-31(5-1)43-11-13-47(21-27-23-51-27)19-25-10-16-50-42-37(29(25)17-35(43)47)39(43)45(33)41-38-30-18-36-44(32-6-2-4-8-34(32)46(42)40(38)44)12-14-48(36,22-28-24-52-28)20-26(30)9-15-49-41/h1-10,27-30,35-42H,11-24H2/q+2/t27?,28?,29-,30-,35-,36-,37+,38+,39-,40-,41+,42+,43+,44+,47?,48?/m0/s1
InChIKeyCEGSIWNYKYHGFO-PKQDPRRVSA-N
MW698.91 g/mol
LogP4.09
Rot. Bonds4

About (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(oxiran-2-ylmethyl)-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene

(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(oxiran-2-ylmethyl)-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene (PubChem CID 11445845) has the molecular formula C44H50N4O4+2 and a molecular weight of 698.91 g/mol. Its IUPAC name is (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(oxiran-2-ylmethyl)-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene.

Molecular Properties

Compound Name(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(oxiran-2-ylmethyl)-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene
PubChem CID11445845
Molecular FormulaC44H50N4O4+2
Molecular Weight698.91 g/mol
Exact Mass698.38
IUPAC Name(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(oxiran-2-ylmethyl)-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene
SMILESC1=C2C[N+]3(CC4CO4)CC[C@]45c6ccccc6N6[C@@H]7OCC=C8C[N+]9(CC%10CO%10)CC[C@]%10%11c%12ccccc%12N([C@H](OC1)[C@@H]([C@H]64)[C@H]2C[C@@H]53)[C@H]%10[C@H]7[C@H]8C[C@@H]%119
InChIInChI=1S/C44H50N4O4/c1-3-7-33-31(5-1)43-11-13-47(21-27-23-51-27)19-25-10-16-50-42-37(29(25)17-35(43)47)39(43)45(33)41-38-30-18-36-44(32-6-2-4-8-34(32)46(42)40(38)44)12-14-48(36,22-28-24-52-28)20-26(30)9-15-49-41/h1-10,27-30,35-42H,11-24H2/q+2/t27?,28?,29-,30-,35-,36-,37+,38+,39-,40-,41+,42+,43+,44+,47?,48?/m0/s1
InChIKeyCEGSIWNYKYHGFO-PKQDPRRVSA-N
XLogP4.09
TPSA50.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.91
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(oxiran-2-ylmethyl)-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(oxiran-2-ylmethyl)-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene?
The IUPAC name of (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(oxiran-2-ylmethyl)-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene (CID 11445845) is (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(oxiran-2-ylmethyl)-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene.
What is the SMILES notation for (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(oxiran-2-ylmethyl)-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene?
The canonical SMILES for (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(oxiran-2-ylmethyl)-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene is C1=C2C[N+]3(CC4CO4)CC[C@]45c6ccccc6N6[C@@H]7OCC=C8C[N+]9(CC%10CO%10)CC[C@]%10%11c%12ccccc%12N([C@H](OC1)[C@@H]([C@H]64)[C@H]2C[C@@H]53)[C@H]%10[C@H]7[C@H]8C[C@@H]%119.
What is the InChIKey of (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(oxiran-2-ylmethyl)-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene?
The InChIKey is CEGSIWNYKYHGFO-PKQDPRRVSA-N. The full InChI is InChI=1S/C44H50N4O4/c1-3-7-33-31(5-1)43-11-13-47(21-27-23-51-27)19-25-10-16-50-42-37(29(25)17-35(43)47)39(43)45(33)41-38-30-18-36-44(32-6-2-4-8-34(32)46(42)40(38)44)12-14-48(36,22-28-24-52-28)20-26(30)9-15-49-41/h1-10,27-30,35-42H,11-24H2/q+2/t27?,28?,29-,30-,35-,36-,37+,38+,39-,40-,41+,42+,43+,44+,47?,48?/m0/s1.
What are the key properties of (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(oxiran-2-ylmethyl)-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene?
(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(oxiran-2-ylmethyl)-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene has a molecular weight of 698.91 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(oxiran-2-ylmethyl)-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene is sourced from PubChem (CID 11445845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).