CID 167263649

C58H84O17 — CID 167263649

IUPAC—
SMILESC=C1C2CC3O[C@H]4C[C@H]5O[C@@]6(CC7O[C@@]8(C[C@H](C)C7O6)C[C@H](C)[C@@H]6OC(CO)[C@H](O)C[C@@H]6O8)C[C@H]5O[C@H]4[C@H](C)[C@H]3OC(=O)CC3CC[C@@H]4O[C@@H]5C[C@@H](O[C@@]6(CCC7CC(=C)[C@H](CCC(C[C@H]1C)O2)O7)CCC5O6)[C@H]4O3
InChIInChI=1S/C58H84O17/c1-27-15-33-7-9-37-28(2)16-35(62-37)11-13-56-14-12-38(70-56)41-20-46(72-56)55-39(65-41)10-8-34(64-55)17-50(61)69-54-32(6)53-44(66-43(54)19-40(63-33)31(27)5)21-42-47(67-53)24-58(71-42)25-48-52(75-58)30(4)23-57(74-48)22-29(3)51-45(73-57)18-36(60)49(26-59)68-51/h27,29-30,32-49,51-55,59-60H,2,5,7-26H2,1,3-4,6H3/t27-,29+,30+,32+,33?,34?,35?,36-,37+,38?,39+,40?,41-,42-,43?,44+,45+,46-,47-,48?,49?,51+,52?,53+,54-,55+,56+,57-,58+/m1/s1
InChIKeyKUFDFCSBKXXJJL-MLGQYVQBSA-N
MW1053.29 g/mol
LogP6.19
Rot. Bonds1

About CID 167263649

CID 167263649 (PubChem CID 167263649) has the molecular formula C58H84O17 and a molecular weight of 1053.29 g/mol.

Molecular Properties

Compound NameCID 167263649
PubChem CID167263649
Molecular FormulaC58H84O17
Molecular Weight1053.29 g/mol
Exact Mass1052.57
IUPAC Name—
SMILESC=C1C2CC3O[C@H]4C[C@H]5O[C@@]6(CC7O[C@@]8(C[C@H](C)C7O6)C[C@H](C)[C@@H]6OC(CO)[C@H](O)C[C@@H]6O8)C[C@H]5O[C@H]4[C@H](C)[C@H]3OC(=O)CC3CC[C@@H]4O[C@@H]5C[C@@H](O[C@@]6(CCC7CC(=C)[C@H](CCC(C[C@H]1C)O2)O7)CCC5O6)[C@H]4O3
InChIInChI=1S/C58H84O17/c1-27-15-33-7-9-37-28(2)16-35(62-37)11-13-56-14-12-38(70-56)41-20-46(72-56)55-39(65-41)10-8-34(64-55)17-50(61)69-54-32(6)53-44(66-43(54)19-40(63-33)31(27)5)21-42-47(67-53)24-58(71-42)25-48-52(75-58)30(4)23-57(74-48)22-29(3)51-45(73-57)18-36(60)49(26-59)68-51/h27,29-30,32-49,51-55,59-60H,2,5,7-26H2,1,3-4,6H3/t27-,29+,30+,32+,33?,34?,35?,36-,37+,38?,39+,40?,41-,42-,43?,44+,45+,46-,47-,48?,49?,51+,52?,53+,54-,55+,56+,57-,58+/m1/s1
InChIKeyKUFDFCSBKXXJJL-MLGQYVQBSA-N
XLogP6.19
TPSA186.75 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds1
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.29
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

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CID 137402553
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CID 159076907
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CID 166675955
E-7130
CID 155907622
CID 158379764
CID 158379764
CID 89291968
CID 89291968
CID 137401729
CID 137401729
CID 157369358
CID 157369358
CID 44581727
CID 44581727
CID 167263936
CID 167263936
CID 160721963
CID 160721963
(3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
CID 148738007

Frequently Asked Questions

What is the IUPAC name of CID 167263649?
The IUPAC name of CID 167263649 (CID 167263649) is not available.
What is the SMILES notation for CID 167263649?
The canonical SMILES for CID 167263649 is C=C1C2CC3O[C@H]4C[C@H]5O[C@@]6(CC7O[C@@]8(C[C@H](C)C7O6)C[C@H](C)[C@@H]6OC(CO)[C@H](O)C[C@@H]6O8)C[C@H]5O[C@H]4[C@H](C)[C@H]3OC(=O)CC3CC[C@@H]4O[C@@H]5C[C@@H](O[C@@]6(CCC7CC(=C)[C@H](CCC(C[C@H]1C)O2)O7)CCC5O6)[C@H]4O3.
What is the InChIKey of CID 167263649?
The InChIKey is KUFDFCSBKXXJJL-MLGQYVQBSA-N. The full InChI is InChI=1S/C58H84O17/c1-27-15-33-7-9-37-28(2)16-35(62-37)11-13-56-14-12-38(70-56)41-20-46(72-56)55-39(65-41)10-8-34(64-55)17-50(61)69-54-32(6)53-44(66-43(54)19-40(63-33)31(27)5)21-42-47(67-53)24-58(71-42)25-48-52(75-58)30(4)23-57(74-48)22-29(3)51-45(73-57)18-36(60)49(26-59)68-51/h27,29-30,32-49,51-55,59-60H,2,5,7-26H2,1,3-4,6H3/t27-,29+,30+,32+,33?,34?,35?,36-,37+,38?,39+,40?,41-,42-,43?,44+,45+,46-,47-,48?,49?,51+,52?,53+,54-,55+,56+,57-,58+/m1/s1.
What are the key properties of CID 167263649?
CID 167263649 has a molecular weight of 1053.29 g/mol, XLogP of 6.19, 1 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167263649 is sourced from PubChem (CID 167263649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).