CID 91278132

C70H89N3O12 — CID 91278132

IUPAC—
SMILESCC/C=C\COc1ccc(-n2ncc3c2C=C2[C@@H](C)C[C@@H]4[C@H]([C@@H](O)C[C@@]5(C)[C@H]4CC[C@@]54OCOC45COCO5)[C@@]2(C)C3)cc1.CCOc1ccc(-n2cc3c(c2)C[C@@]2(C)C(=C3)[C@@H](C)C[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3CC[C@@]23OCOC32COCO2)cc1
InChIInChI=1S/C36H46N2O6.C34H43NO6/c1-5-6-7-14-41-26-10-8-25(9-11-26)38-30-16-29-23(2)15-27-28-12-13-35(36(44-22-42-35)20-40-21-43-36)34(28,4)18-31(39)32(27)33(29,3)17-24(30)19-37-38;1-5-38-25-8-6-24(7-9-25)35-16-22-13-28-21(2)12-26-27-10-11-33(34(41-20-39-33)18-37-19-40-34)32(27,4)15-29(36)30(26)31(28,3)14-23(22)17-35/h6-11,16,19,23,27-28,31-32,39H,5,12-15,17-18,20-22H2,1-4H3;6-9,13,16-17,21,26-27,29-30,36H,5,10-12,14-15,18-20H2,1-4H3/b7-6-;/t23-,27-,28-,31-,32+,33-,34-,35+,36?;21-,26-,27-,29-,30+,31-,32-,33+,34?/m00/s1
InChIKeyNYBGZUKRHOPUFH-BGRIUIIZSA-N
MW1164.49 g/mol
LogP11.78
Rot. Bonds8

About CID 91278132

CID 91278132 (PubChem CID 91278132) has the molecular formula C70H89N3O12 and a molecular weight of 1164.49 g/mol.

Molecular Properties

Compound NameCID 91278132
PubChem CID91278132
Molecular FormulaC70H89N3O12
Molecular Weight1164.49 g/mol
Exact Mass1163.64
IUPAC Name—
SMILESCC/C=C\COc1ccc(-n2ncc3c2C=C2[C@@H](C)C[C@@H]4[C@H]([C@@H](O)C[C@@]5(C)[C@H]4CC[C@@]54OCOC45COCO5)[C@@]2(C)C3)cc1.CCOc1ccc(-n2cc3c(c2)C[C@@]2(C)C(=C3)[C@@H](C)C[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3CC[C@@]23OCOC32COCO2)cc1
InChIInChI=1S/C36H46N2O6.C34H43NO6/c1-5-6-7-14-41-26-10-8-25(9-11-26)38-30-16-29-23(2)15-27-28-12-13-35(36(44-22-42-35)20-40-21-43-36)34(28,4)18-31(39)32(27)33(29,3)17-24(30)19-37-38;1-5-38-25-8-6-24(7-9-25)35-16-22-13-28-21(2)12-26-27-10-11-33(34(41-20-39-33)18-37-19-40-34)32(27,4)15-29(36)30(26)31(28,3)14-23(22)17-35/h6-11,16,19,23,27-28,31-32,39H,5,12-15,17-18,20-22H2,1-4H3;6-9,13,16-17,21,26-27,29-30,36H,5,10-12,14-15,18-20H2,1-4H3/b7-6-;/t23-,27-,28-,31-,32+,33-,34-,35+,36?;21-,26-,27-,29-,30+,31-,32-,33+,34?/m00/s1
InChIKeyNYBGZUKRHOPUFH-BGRIUIIZSA-N
XLogP11.78
TPSA155.51 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001164.49
LogP ≤ 511.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91278132?
The IUPAC name of CID 91278132 (CID 91278132) is not available.
What is the SMILES notation for CID 91278132?
The canonical SMILES for CID 91278132 is CC/C=C\COc1ccc(-n2ncc3c2C=C2[C@@H](C)C[C@@H]4[C@H]([C@@H](O)C[C@@]5(C)[C@H]4CC[C@@]54OCOC45COCO5)[C@@]2(C)C3)cc1.CCOc1ccc(-n2cc3c(c2)C[C@@]2(C)C(=C3)[C@@H](C)C[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3CC[C@@]23OCOC32COCO2)cc1.
What is the InChIKey of CID 91278132?
The InChIKey is NYBGZUKRHOPUFH-BGRIUIIZSA-N. The full InChI is InChI=1S/C36H46N2O6.C34H43NO6/c1-5-6-7-14-41-26-10-8-25(9-11-26)38-30-16-29-23(2)15-27-28-12-13-35(36(44-22-42-35)20-40-21-43-36)34(28,4)18-31(39)32(27)33(29,3)17-24(30)19-37-38;1-5-38-25-8-6-24(7-9-25)35-16-22-13-28-21(2)12-26-27-10-11-33(34(41-20-39-33)18-37-19-40-34)32(27,4)15-29(36)30(26)31(28,3)14-23(22)17-35/h6-11,16,19,23,27-28,31-32,39H,5,12-15,17-18,20-22H2,1-4H3;6-9,13,16-17,21,26-27,29-30,36H,5,10-12,14-15,18-20H2,1-4H3/b7-6-;/t23-,27-,28-,31-,32+,33-,34-,35+,36?;21-,26-,27-,29-,30+,31-,32-,33+,34?/m00/s1.
What are the key properties of CID 91278132?
CID 91278132 has a molecular weight of 1164.49 g/mol, XLogP of 11.78, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91278132 is sourced from PubChem (CID 91278132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).