(2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol

C44H50N4O2+2 — CID 21158560

IUPAC(2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol
SMILESC=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
InChIInChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1
InChIKeyMUQUYTSLDVKIOF-CHJKCJHBSA-N
MW666.91 g/mol
LogP5.48
Rot. Bonds6

About (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol

(2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol (PubChem CID 21158560) has the molecular formula C44H50N4O2+2 and a molecular weight of 666.91 g/mol. Its IUPAC name is (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol.

Molecular Properties

Compound Name(2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol
PubChem CID21158560
Molecular FormulaC44H50N4O2+2
Molecular Weight666.91 g/mol
Exact Mass666.39
IUPAC Name(2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol
SMILESC=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
InChIInChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1
InChIKeyMUQUYTSLDVKIOF-CHJKCJHBSA-N
XLogP5.48
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.91
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol?
The IUPAC name of (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol (CID 21158560) is (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol.
What is the SMILES notation for (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol?
The canonical SMILES for (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol is C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69.
What is the InChIKey of (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol?
The InChIKey is MUQUYTSLDVKIOF-CHJKCJHBSA-N. The full InChI is InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1.
What are the key properties of (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol?
(2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol has a molecular weight of 666.91 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol is sourced from PubChem (CID 21158560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).