(E)-[(1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39Z)-39-ethylidene-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaen-28-ylidene]methanol

C37H40N4O2 — CID 44559865

IUPAC(E)-[(1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39Z)-39-ethylidene-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaen-28-ylidene]methanol
SMILESC/C=C1\CN2CC[C@]34c5ccccc5N5[C@@H]6O[C@H]([C@H]([C@H]53)[C@H]1C[C@H]24)N1c2ccccc2[C@]23CCN4C/C(=C/O)[C@H](C[C@H]42)[C@H]6[C@H]13
InChIInChI=1S/C37H40N4O2/c1-2-20-17-38-13-11-36-24-7-3-5-9-26(24)40-32(36)30(22(20)15-28(36)38)34-41-27-10-6-4-8-25(27)37-12-14-39-18-21(19-42)23(16-29(37)39)31(33(37)41)35(40)43-34/h2-10,19,22-23,28-35,42H,11-18H2,1H3/b20-2+,21-19-/t22-,23-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+/m0/s1
InChIKeyGWADLAVPZXUFHZ-UXVCMZGHSA-N
MW572.75 g/mol
LogP4.77
Rot. Bonds

About (E)-[(1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39Z)-39-ethylidene-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaen-28-ylidene]methanol

(E)-[(1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39Z)-39-ethylidene-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaen-28-ylidene]methanol (PubChem CID 44559865) has the molecular formula C37H40N4O2 and a molecular weight of 572.75 g/mol. Its IUPAC name is (E)-[(1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39Z)-39-ethylidene-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaen-28-ylidene]methanol.

Molecular Properties

Compound Name(E)-[(1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39Z)-39-ethylidene-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaen-28-ylidene]methanol
PubChem CID44559865
Molecular FormulaC37H40N4O2
Molecular Weight572.75 g/mol
Exact Mass572.32
IUPAC Name(E)-[(1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39Z)-39-ethylidene-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaen-28-ylidene]methanol
SMILESC/C=C1\CN2CC[C@]34c5ccccc5N5[C@@H]6O[C@H]([C@H]([C@H]53)[C@H]1C[C@H]24)N1c2ccccc2[C@]23CCN4C/C(=C/O)[C@H](C[C@H]42)[C@H]6[C@H]13
InChIInChI=1S/C37H40N4O2/c1-2-20-17-38-13-11-36-24-7-3-5-9-26(24)40-32(36)30(22(20)15-28(36)38)34-41-27-10-6-4-8-25(27)37-12-14-39-18-21(19-42)23(16-29(37)39)31(33(37)41)35(40)43-34/h2-10,19,22-23,28-35,42H,11-18H2,1H3/b20-2+,21-19-/t22-,23-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+/m0/s1
InChIKeyGWADLAVPZXUFHZ-UXVCMZGHSA-N
XLogP4.77
TPSA42.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.75
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-[(1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39Z)-39-ethylidene-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaen-28-ylidene]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-[(1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39Z)-39-ethylidene-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaen-28-ylidene]methanol?
The IUPAC name of (E)-[(1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39Z)-39-ethylidene-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaen-28-ylidene]methanol (CID 44559865) is (E)-[(1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39Z)-39-ethylidene-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaen-28-ylidene]methanol.
What is the SMILES notation for (E)-[(1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39Z)-39-ethylidene-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaen-28-ylidene]methanol?
The canonical SMILES for (E)-[(1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39Z)-39-ethylidene-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaen-28-ylidene]methanol is C/C=C1\CN2CC[C@]34c5ccccc5N5[C@@H]6O[C@H]([C@H]([C@H]53)[C@H]1C[C@H]24)N1c2ccccc2[C@]23CCN4C/C(=C/O)[C@H](C[C@H]42)[C@H]6[C@H]13.
What is the InChIKey of (E)-[(1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39Z)-39-ethylidene-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaen-28-ylidene]methanol?
The InChIKey is GWADLAVPZXUFHZ-UXVCMZGHSA-N. The full InChI is InChI=1S/C37H40N4O2/c1-2-20-17-38-13-11-36-24-7-3-5-9-26(24)40-32(36)30(22(20)15-28(36)38)34-41-27-10-6-4-8-25(27)37-12-14-39-18-21(19-42)23(16-29(37)39)31(33(37)41)35(40)43-34/h2-10,19,22-23,28-35,42H,11-18H2,1H3/b20-2+,21-19-/t22-,23-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+/m0/s1.
What are the key properties of (E)-[(1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39Z)-39-ethylidene-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaen-28-ylidene]methanol?
(E)-[(1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39Z)-39-ethylidene-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaen-28-ylidene]methanol has a molecular weight of 572.75 g/mol, XLogP of 4.77, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39Z)-39-ethylidene-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaen-28-ylidene]methanol is sourced from PubChem (CID 44559865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).