CID 137402553

C57H86O17 — CID 137402553

IUPAC—
SMILESC=C1C2CC3O[C@H]4C[C@H]5O[C@@]6(CC7O[C@]8(C[C@H](C)C9OC(CO)[C@H](O)CC9O8)C[C@H](C)C7O6)C[C@H]5O[C@H]4[C@H](C)C3OC(=O)CC3CCC4O[C@@H]5CC(O[C@@]6(CCC(C)OC(C)CCC(C[C@H]1C)O2)CCC5O6)[C@H]4O3
InChIInChI=1S/C57H86O17/c1-27-16-34-9-8-30(4)61-31(5)12-14-55-15-13-37(69-55)40-20-45(71-55)54-38(64-40)11-10-35(63-54)17-49(60)68-53-33(7)52-43(65-42(53)19-39(62-34)32(27)6)21-41-46(66-52)24-57(70-41)25-47-51(74-57)29(3)23-56(73-47)22-28(2)50-44(72-56)18-36(59)48(26-58)67-50/h27-31,33-48,50-54,58-59H,6,8-26H2,1-5,7H3/t27-,28+,29+,30?,31?,33+,34?,35?,36-,37?,38?,39?,40-,41-,42?,43+,44?,45?,46-,47?,48?,50?,51?,52+,53?,54+,55+,56-,57+/m1/s1
InChIKeyRWJATVVMHJGGCG-ORVNMLAHSA-N
MW1043.30 g/mol
LogP6.27
Rot. Bonds1

About CID 137402553

CID 137402553 (PubChem CID 137402553) has the molecular formula C57H86O17 and a molecular weight of 1043.30 g/mol.

Molecular Properties

Compound NameCID 137402553
PubChem CID137402553
Molecular FormulaC57H86O17
Molecular Weight1043.30 g/mol
Exact Mass1042.59
IUPAC Name—
SMILESC=C1C2CC3O[C@H]4C[C@H]5O[C@@]6(CC7O[C@]8(C[C@H](C)C9OC(CO)[C@H](O)CC9O8)C[C@H](C)C7O6)C[C@H]5O[C@H]4[C@H](C)C3OC(=O)CC3CCC4O[C@@H]5CC(O[C@@]6(CCC(C)OC(C)CCC(C[C@H]1C)O2)CCC5O6)[C@H]4O3
InChIInChI=1S/C57H86O17/c1-27-16-34-9-8-30(4)61-31(5)12-14-55-15-13-37(69-55)40-20-45(71-55)54-38(64-40)11-10-35(63-54)17-49(60)68-53-33(7)52-43(65-42(53)19-39(62-34)32(27)6)21-41-46(66-52)24-57(70-41)25-47-51(74-57)29(3)23-56(73-47)22-28(2)50-44(72-56)18-36(59)48(26-58)67-50/h27-31,33-48,50-54,58-59H,6,8-26H2,1-5,7H3/t27-,28+,29+,30?,31?,33+,34?,35?,36-,37?,38?,39?,40-,41-,42?,43+,44?,45?,46-,47?,48?,50?,51?,52+,53?,54+,55+,56-,57+/m1/s1
InChIKeyRWJATVVMHJGGCG-ORVNMLAHSA-N
XLogP6.27
TPSA186.75 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds1
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.30
LogP ≤ 56.27
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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E-7130
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(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 137402553?
The IUPAC name of CID 137402553 (CID 137402553) is not available.
What is the SMILES notation for CID 137402553?
The canonical SMILES for CID 137402553 is C=C1C2CC3O[C@H]4C[C@H]5O[C@@]6(CC7O[C@]8(C[C@H](C)C9OC(CO)[C@H](O)CC9O8)C[C@H](C)C7O6)C[C@H]5O[C@H]4[C@H](C)C3OC(=O)CC3CCC4O[C@@H]5CC(O[C@@]6(CCC(C)OC(C)CCC(C[C@H]1C)O2)CCC5O6)[C@H]4O3.
What is the InChIKey of CID 137402553?
The InChIKey is RWJATVVMHJGGCG-ORVNMLAHSA-N. The full InChI is InChI=1S/C57H86O17/c1-27-16-34-9-8-30(4)61-31(5)12-14-55-15-13-37(69-55)40-20-45(71-55)54-38(64-40)11-10-35(63-54)17-49(60)68-53-33(7)52-43(65-42(53)19-39(62-34)32(27)6)21-41-46(66-52)24-57(70-41)25-47-51(74-57)29(3)23-56(73-47)22-28(2)50-44(72-56)18-36(59)48(26-58)67-50/h27-31,33-48,50-54,58-59H,6,8-26H2,1-5,7H3/t27-,28+,29+,30?,31?,33+,34?,35?,36-,37?,38?,39?,40-,41-,42?,43+,44?,45?,46-,47?,48?,50?,51?,52+,53?,54+,55+,56-,57+/m1/s1.
What are the key properties of CID 137402553?
CID 137402553 has a molecular weight of 1043.30 g/mol, XLogP of 6.27, 1 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137402553 is sourced from PubChem (CID 137402553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).