(1R,9R,10R,11S,13S,17R,25S,26S,27R,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol

C38H42N4O2 — CID 163192956

IUPAC(1R,9R,10R,11S,13S,17R,25S,26S,27R,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol
SMILESC/C=C1/CN2CC[C@]34c5ccccc5N5[C@H]3[C@@]3([C@@H]1C[C@H]24)[C@H](O)N1c2ccccc2[C@]24CCN6C/C(=C/C)[C@H](C[C@H]62)[C@@]3([C@H]14)[C@H]5O
InChIInChI=1S/C38H42N4O2/c1-3-21-19-39-15-13-35-23-9-5-7-11-27(23)41-31(35)37(25(21)17-29(35)39)33(43)42-28-12-8-6-10-24(28)36-14-16-40-20-22(4-2)26(18-30(36)40)38(37,32(36)42)34(41)44/h3-12,25-26,29-34,43-44H,13-20H2,1-2H3/b21-3-,22-4-/t25-,26+,29-,30-,31+,32+,33+,34-,35+,36+,37+,38-/m0/s1
InChIKeyHDYZHEHEPBSYDY-BUZVQMHISA-N
MW586.78 g/mol
LogP3.98
Rot. Bonds

About (1R,9R,10R,11S,13S,17R,25S,26S,27R,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol

(1R,9R,10R,11S,13S,17R,25S,26S,27R,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol (PubChem CID 163192956) has the molecular formula C38H42N4O2 and a molecular weight of 586.78 g/mol. Its IUPAC name is (1R,9R,10R,11S,13S,17R,25S,26S,27R,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol.

Molecular Properties

Compound Name(1R,9R,10R,11S,13S,17R,25S,26S,27R,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol
PubChem CID163192956
Molecular FormulaC38H42N4O2
Molecular Weight586.78 g/mol
Exact Mass586.33
IUPAC Name(1R,9R,10R,11S,13S,17R,25S,26S,27R,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol
SMILESC/C=C1/CN2CC[C@]34c5ccccc5N5[C@H]3[C@@]3([C@@H]1C[C@H]24)[C@H](O)N1c2ccccc2[C@]24CCN6C/C(=C/C)[C@H](C[C@H]62)[C@@]3([C@H]14)[C@H]5O
InChIInChI=1S/C38H42N4O2/c1-3-21-19-39-15-13-35-23-9-5-7-11-27(23)41-31(35)37(25(21)17-29(35)39)33(43)42-28-12-8-6-10-24(28)36-14-16-40-20-22(4-2)26(18-30(36)40)38(37,32(36)42)34(41)44/h3-12,25-26,29-34,43-44H,13-20H2,1-2H3/b21-3-,22-4-/t25-,26+,29-,30-,31+,32+,33+,34-,35+,36+,37+,38-/m0/s1
InChIKeyHDYZHEHEPBSYDY-BUZVQMHISA-N
XLogP3.98
TPSA53.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.78
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,9R,10R,11S,13S,17R,25S,26S,27R,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R,11S,13S,17R,25S,26S,27R,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol?
The IUPAC name of (1R,9R,10R,11S,13S,17R,25S,26S,27R,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol (CID 163192956) is (1R,9R,10R,11S,13S,17R,25S,26S,27R,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol.
What is the SMILES notation for (1R,9R,10R,11S,13S,17R,25S,26S,27R,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol?
The canonical SMILES for (1R,9R,10R,11S,13S,17R,25S,26S,27R,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol is C/C=C1/CN2CC[C@]34c5ccccc5N5[C@H]3[C@@]3([C@@H]1C[C@H]24)[C@H](O)N1c2ccccc2[C@]24CCN6C/C(=C/C)[C@H](C[C@H]62)[C@@]3([C@H]14)[C@H]5O.
What is the InChIKey of (1R,9R,10R,11S,13S,17R,25S,26S,27R,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol?
The InChIKey is HDYZHEHEPBSYDY-BUZVQMHISA-N. The full InChI is InChI=1S/C38H42N4O2/c1-3-21-19-39-15-13-35-23-9-5-7-11-27(23)41-31(35)37(25(21)17-29(35)39)33(43)42-28-12-8-6-10-24(28)36-14-16-40-20-22(4-2)26(18-30(36)40)38(37,32(36)42)34(41)44/h3-12,25-26,29-34,43-44H,13-20H2,1-2H3/b21-3-,22-4-/t25-,26+,29-,30-,31+,32+,33+,34-,35+,36+,37+,38-/m0/s1.
What are the key properties of (1R,9R,10R,11S,13S,17R,25S,26S,27R,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol?
(1R,9R,10R,11S,13S,17R,25S,26S,27R,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol has a molecular weight of 586.78 g/mol, XLogP of 3.98, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R,11S,13S,17R,25S,26S,27R,28E,33S,35R,36R,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol is sourced from PubChem (CID 163192956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).