CID 166675955

C56H78O18 — CID 166675955

IUPAC—
SMILESC=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8CC9OC%10CC%11(CC%12OC%13(CCC%12O%11)CC(C)C%11OC(CO)C(O)CC%11O%13)OC%10CC9OC8CC8OC(CCC1O2)CC(C)C8=C)OC7C6O3)C5O4
InChIInChI=1S/C56H78O18/c1-25-13-29-5-7-33-26(2)14-31(60-33)9-11-55-23-45-50(73-55)51-52(67-45)53(74-55)49-35(66-51)8-6-30(62-49)15-47(59)65-40-18-38-39(63-37(40)17-36(61-29)28(25)4)19-41-43(64-38)21-56(70-41)22-44-34(69-56)10-12-54(72-44)20-27(3)48-42(71-54)16-32(58)46(24-57)68-48/h25,27,29-46,48-53,57-58H,2,4-24H2,1,3H3
InChIKeyZEOQMPNHRUPNJH-UHFFFAOYSA-N
MW1039.22 g/mol
LogP4.68
Rot. Bonds1

About CID 166675955

CID 166675955 (PubChem CID 166675955) has the molecular formula C56H78O18 and a molecular weight of 1039.22 g/mol.

Molecular Properties

Compound NameCID 166675955
PubChem CID166675955
Molecular FormulaC56H78O18
Molecular Weight1039.22 g/mol
Exact Mass1038.52
IUPAC Name—
SMILESC=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8CC9OC%10CC%11(CC%12OC%13(CCC%12O%11)CC(C)C%11OC(CO)C(O)CC%11O%13)OC%10CC9OC8CC8OC(CCC1O2)CC(C)C8=C)OC7C6O3)C5O4
InChIInChI=1S/C56H78O18/c1-25-13-29-5-7-33-26(2)14-31(60-33)9-11-55-23-45-50(73-55)51-52(67-45)53(74-55)49-35(66-51)8-6-30(62-49)15-47(59)65-40-18-38-39(63-37(40)17-36(61-29)28(25)4)19-41-43(64-38)21-56(70-41)22-44-34(69-56)10-12-54(72-44)20-27(3)48-42(71-54)16-32(58)46(24-57)68-48/h25,27,29-46,48-53,57-58H,2,4-24H2,1,3H3
InChIKeyZEOQMPNHRUPNJH-UHFFFAOYSA-N
XLogP4.68
TPSA195.98 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds1
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.22
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

Halichondrin B
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[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl] acetate
CID 53324208
(3S,6S,9S,12S,14R,18S,20R,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2R)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
CID 73348377
CID 73352724
CID 73352724
(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38S,40R,41S)-22-hydroxy-23-(2-methoxyethyl)-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 73354223
(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38S,40R,41S)-22-hydroxy-23-(hydroxymethyl)-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 73357298
(1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-[(2S)-2,4,5-trihydroxypentyl]-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
CID 44395842
(1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,23R,27R,30S,33S,34S,36R,37S)-21-hydroxy-20-(2-hydroxyethyl)-14,22-dimethyl-8,15-dimethylidene-2,19,24,31,35,38,40,41,42-nonaoxanonacyclo[25.9.2.13,33.13,34.16,9.112,16.018,23.030,37.032,36]dotetracontan-25-one
CID 44396166
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CID 44396167
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CID 52945454
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CID 73348163

Frequently Asked Questions

What is the IUPAC name of CID 166675955?
The IUPAC name of CID 166675955 (CID 166675955) is not available.
What is the SMILES notation for CID 166675955?
The canonical SMILES for CID 166675955 is C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8CC9OC%10CC%11(CC%12OC%13(CCC%12O%11)CC(C)C%11OC(CO)C(O)CC%11O%13)OC%10CC9OC8CC8OC(CCC1O2)CC(C)C8=C)OC7C6O3)C5O4.
What is the InChIKey of CID 166675955?
The InChIKey is ZEOQMPNHRUPNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78O18/c1-25-13-29-5-7-33-26(2)14-31(60-33)9-11-55-23-45-50(73-55)51-52(67-45)53(74-55)49-35(66-51)8-6-30(62-49)15-47(59)65-40-18-38-39(63-37(40)17-36(61-29)28(25)4)19-41-43(64-38)21-56(70-41)22-44-34(69-56)10-12-54(72-44)20-27(3)48-42(71-54)16-32(58)46(24-57)68-48/h25,27,29-46,48-53,57-58H,2,4-24H2,1,3H3.
What are the key properties of CID 166675955?
CID 166675955 has a molecular weight of 1039.22 g/mol, XLogP of 4.68, 1 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166675955 is sourced from PubChem (CID 166675955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).