CID 10534271

C61H86O19 — CID 10534271

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-ICSXCURVSA-N
MW1123.34 g/mol
LogP5.52
Rot. Bonds2

About CID 10534271

CID 10534271 (PubChem CID 10534271) has the molecular formula C61H86O19 and a molecular weight of 1123.34 g/mol.

Molecular Properties

Compound NameCID 10534271
PubChem CID10534271
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-ICSXCURVSA-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 10534271?
The IUPAC name of CID 10534271 (CID 10534271) is not available.
What is the SMILES notation for CID 10534271?
The canonical SMILES for CID 10534271 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 10534271?
The InChIKey is PAHSFXGRMLZLGD-ICSXCURVSA-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 10534271?
CID 10534271 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 10534271 is sourced from PubChem (CID 10534271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).