CID 45115452

C61H86O19 — CID 45115452

IUPAC—
SMILESC=C1C[C@@H]2CCc3ccc(o3)[C@H]3O[C@H]4CC[C@H](CC(=O)O[C@@H]5[C@@H](C)[C@@H]6O[C@@H]7C[C@]8(C[C@@H]9O[C@]%10(C[C@H](C)[C@@H]%11O[C@@H]%12CC(C(O)CO)O[C@@H]%12C[C@@H]%11O%10)C[C@H](C)[C@@H]9O8)O[C@@H]7C[C@@H]6O[C@H]5C[C@H]5O[C@@H](CC[C@@H]1O2)C[C@@H](C)C5=C)O[C@@H]4[C@H](O)[C@@H]3O
InChIInChI=1S/C61H86O19/c1-27-15-35-10-12-38-28(2)16-34(68-38)8-7-33-9-13-39(67-33)59-53(66)52(65)58-40(73-59)14-11-36(70-58)17-51(64)76-57-32(6)56-47(72-46(57)18-41(69-35)31(27)5)21-45-49(75-56)24-61(77-45)25-50-55(80-61)30(4)23-60(79-50)22-29(3)54-48(78-60)20-43-44(74-54)19-42(71-43)37(63)26-62/h9,13,27,29-30,32,34-38,40-50,52-59,62-63,65-66H,2,5,7-8,10-12,14-26H2,1,3-4,6H3/t27-,29+,30+,32+,34+,35+,36-,37?,38+,40+,41-,42?,43-,44-,45-,46+,47+,48+,49-,50+,52-,53+,54+,55+,56+,57-,58+,59-,60-,61+/m1/s1
InChIKeyPAHSFXGRMLZLGD-UCVPFNPLSA-N
MW1123.34 g/mol
LogP5.52
Rot. Bonds2

About CID 45115452

CID 45115452 (PubChem CID 45115452) has the molecular formula C61H86O19 and a molecular weight of 1123.34 g/mol.

Molecular Properties

Compound NameCID 45115452
PubChem CID45115452
Molecular FormulaC61H86O19
Molecular Weight1123.34 g/mol
Exact Mass1122.58
IUPAC Name—
SMILESC=C1C[C@@H]2CCc3ccc(o3)[C@H]3O[C@H]4CC[C@H](CC(=O)O[C@@H]5[C@@H](C)[C@@H]6O[C@@H]7C[C@]8(C[C@@H]9O[C@]%10(C[C@H](C)[C@@H]%11O[C@@H]%12CC(C(O)CO)O[C@@H]%12C[C@@H]%11O%10)C[C@H](C)[C@@H]9O8)O[C@@H]7C[C@@H]6O[C@H]5C[C@H]5O[C@@H](CC[C@@H]1O2)C[C@@H](C)C5=C)O[C@@H]4[C@H](O)[C@@H]3O
InChIInChI=1S/C61H86O19/c1-27-15-35-10-12-38-28(2)16-34(68-38)8-7-33-9-13-39(67-33)59-53(66)52(65)58-40(73-59)14-11-36(70-58)17-51(64)76-57-32(6)56-47(72-46(57)18-41(69-35)31(27)5)21-45-49(75-56)24-61(77-45)25-50-55(80-61)30(4)23-60(79-50)22-29(3)54-48(78-60)20-43-44(74-54)19-42(71-43)37(63)26-62/h9,13,27,29-30,32,34-38,40-50,52-59,62-63,65-66H,2,5,7-8,10-12,14-26H2,1,3-4,6H3/t27-,29+,30+,32+,34+,35+,36-,37?,38+,40+,41-,42?,43-,44-,45-,46+,47+,48+,49-,50+,52-,53+,54+,55+,56+,57-,58+,59-,60-,61+/m1/s1
InChIKeyPAHSFXGRMLZLGD-UCVPFNPLSA-N
XLogP5.52
TPSA231.12 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds2
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.34
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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 45115452?
The IUPAC name of CID 45115452 (CID 45115452) is not available.
What is the SMILES notation for CID 45115452?
The canonical SMILES for CID 45115452 is C=C1C[C@@H]2CCc3ccc(o3)[C@H]3O[C@H]4CC[C@H](CC(=O)O[C@@H]5[C@@H](C)[C@@H]6O[C@@H]7C[C@]8(C[C@@H]9O[C@]%10(C[C@H](C)[C@@H]%11O[C@@H]%12CC(C(O)CO)O[C@@H]%12C[C@@H]%11O%10)C[C@H](C)[C@@H]9O8)O[C@@H]7C[C@@H]6O[C@H]5C[C@H]5O[C@@H](CC[C@@H]1O2)C[C@@H](C)C5=C)O[C@@H]4[C@H](O)[C@@H]3O.
What is the InChIKey of CID 45115452?
The InChIKey is PAHSFXGRMLZLGD-UCVPFNPLSA-N. The full InChI is InChI=1S/C61H86O19/c1-27-15-35-10-12-38-28(2)16-34(68-38)8-7-33-9-13-39(67-33)59-53(66)52(65)58-40(73-59)14-11-36(70-58)17-51(64)76-57-32(6)56-47(72-46(57)18-41(69-35)31(27)5)21-45-49(75-56)24-61(77-45)25-50-55(80-61)30(4)23-60(79-50)22-29(3)54-48(78-60)20-43-44(74-54)19-42(71-43)37(63)26-62/h9,13,27,29-30,32,34-38,40-50,52-59,62-63,65-66H,2,5,7-8,10-12,14-26H2,1,3-4,6H3/t27-,29+,30+,32+,34+,35+,36-,37?,38+,40+,41-,42?,43-,44-,45-,46+,47+,48+,49-,50+,52-,53+,54+,55+,56+,57-,58+,59-,60-,61+/m1/s1.
What are the key properties of CID 45115452?
CID 45115452 has a molecular weight of 1123.34 g/mol, XLogP of 5.52, 2 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45115452 is sourced from PubChem (CID 45115452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).