CID 89291968

C61H86O19 — CID 89291968

IUPAC—
SMILESC=C1C[C@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@@H]5O4)CC(=O)O[C@@H]3[C@@H](C)[C@@H]4O[C@@H]5C[C@]6(C[C@H]7O[C@@]8(C[C@@H](C)[C@H]9O[C@H](CC(=O)CCO)[C@H](O)C[C@@H]9O8)C[C@H](C)[C@@H]7O6)O[C@@H]5C[C@@H]4O[C@H]3C[C@H]3O[C@H](CC[C@H]1O2)C[C@@H](C)C3=C
InChIInChI=1S/C61H86O19/c1-27-15-34-7-9-38-28(2)16-36(66-38)11-13-59-25-47-55(79-59)56-57(73-47)58(80-59)54-39(70-56)10-8-35(68-54)18-49(65)74-53-32(6)52-44(69-43(53)20-40(67-34)31(27)5)21-42-46(72-52)24-61(75-42)26-48-51(78-61)30(4)23-60(77-48)22-29(3)50-45(76-60)19-37(64)41(71-50)17-33(63)12-14-62/h27,29-30,32,34-48,50-58,62,64H,2,5,7-26H2,1,3-4,6H3/t27-,29-,30+,32+,34-,35-,36-,37-,38-,39+,40-,41-,42-,43+,44+,45+,46-,47-,48-,50-,51+,52+,53-,54+,55-,56+,57-,58+,59+,60+,61+/m1/s1
InChIKeyWVWWZNXKZNACRW-WTIBRZMYSA-N
MW1123.34 g/mol
LogP5.52
Rot. Bonds4

About CID 89291968

CID 89291968 (PubChem CID 89291968) has the molecular formula C61H86O19 and a molecular weight of 1123.34 g/mol.

Molecular Properties

Compound NameCID 89291968
PubChem CID89291968
Molecular FormulaC61H86O19
Molecular Weight1123.34 g/mol
Exact Mass1122.58
IUPAC Name—
SMILESC=C1C[C@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@@H]5O4)CC(=O)O[C@@H]3[C@@H](C)[C@@H]4O[C@@H]5C[C@]6(C[C@H]7O[C@@]8(C[C@@H](C)[C@H]9O[C@H](CC(=O)CCO)[C@H](O)C[C@@H]9O8)C[C@H](C)[C@@H]7O6)O[C@@H]5C[C@@H]4O[C@H]3C[C@H]3O[C@H](CC[C@H]1O2)C[C@@H](C)C3=C
InChIInChI=1S/C61H86O19/c1-27-15-34-7-9-38-28(2)16-36(66-38)11-13-59-25-47-55(79-59)56-57(73-47)58(80-59)54-39(70-56)10-8-35(68-54)18-49(65)74-53-32(6)52-44(69-43(53)20-40(67-34)31(27)5)21-42-46(72-52)24-61(75-42)26-48-51(78-61)30(4)23-60(77-48)22-29(3)50-45(76-60)19-37(64)41(71-50)17-33(63)12-14-62/h27,29-30,32,34-48,50-58,62,64H,2,5,7-26H2,1,3-4,6H3/t27-,29-,30+,32+,34-,35-,36-,37-,38-,39+,40-,41-,42-,43+,44+,45+,46-,47-,48-,50-,51+,52+,53-,54+,55-,56+,57-,58+,59+,60+,61+/m1/s1
InChIKeyWVWWZNXKZNACRW-WTIBRZMYSA-N
XLogP5.52
TPSA213.05 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.34
LogP ≤ 55.52
H-Bond Donors ≤ 52
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 89291968?
The IUPAC name of CID 89291968 (CID 89291968) is not available.
What is the SMILES notation for CID 89291968?
The canonical SMILES for CID 89291968 is C=C1C[C@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@@H]5O4)CC(=O)O[C@@H]3[C@@H](C)[C@@H]4O[C@@H]5C[C@]6(C[C@H]7O[C@@]8(C[C@@H](C)[C@H]9O[C@H](CC(=O)CCO)[C@H](O)C[C@@H]9O8)C[C@H](C)[C@@H]7O6)O[C@@H]5C[C@@H]4O[C@H]3C[C@H]3O[C@H](CC[C@H]1O2)C[C@@H](C)C3=C.
What is the InChIKey of CID 89291968?
The InChIKey is WVWWZNXKZNACRW-WTIBRZMYSA-N. The full InChI is InChI=1S/C61H86O19/c1-27-15-34-7-9-38-28(2)16-36(66-38)11-13-59-25-47-55(79-59)56-57(73-47)58(80-59)54-39(70-56)10-8-35(68-54)18-49(65)74-53-32(6)52-44(69-43(53)20-40(67-34)31(27)5)21-42-46(72-52)24-61(75-42)26-48-51(78-61)30(4)23-60(77-48)22-29(3)50-45(76-60)19-37(64)41(71-50)17-33(63)12-14-62/h27,29-30,32,34-48,50-58,62,64H,2,5,7-26H2,1,3-4,6H3/t27-,29-,30+,32+,34-,35-,36-,37-,38-,39+,40-,41-,42-,43+,44+,45+,46-,47-,48-,50-,51+,52+,53-,54+,55-,56+,57-,58+,59+,60+,61+/m1/s1.
What are the key properties of CID 89291968?
CID 89291968 has a molecular weight of 1123.34 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89291968 is sourced from PubChem (CID 89291968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).