CID 101059564

C43H59O7 — CID 101059564

IUPAC—
SMILESCC(C)(C)C1=CC(=C(c2ccc3c(c2)OCCOCCOCCOCCO3)c2cc(C(C)(C)C)c([O])c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C43H59O7/c1-40(2,3)31-23-29(24-32(38(31)44)41(4,5)6)37(30-25-33(42(7,8)9)39(45)34(26-30)43(10,11)12)28-13-14-35-36(27-28)50-22-20-48-18-16-46-15-17-47-19-21-49-35/h13-14,23-27H,15-22H2,1-12H3
InChIKeyPLWZKUOWOYSFMH-UHFFFAOYSA-N
MW687.94 g/mol
LogP9.58
Rot. Bonds2

About CID 101059564

CID 101059564 (PubChem CID 101059564) has the molecular formula C43H59O7 and a molecular weight of 687.94 g/mol.

Molecular Properties

Compound NameCID 101059564
PubChem CID101059564
Molecular FormulaC43H59O7
Molecular Weight687.94 g/mol
Exact Mass687.43
IUPAC Name—
SMILESCC(C)(C)C1=CC(=C(c2ccc3c(c2)OCCOCCOCCOCCO3)c2cc(C(C)(C)C)c([O])c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C43H59O7/c1-40(2,3)31-23-29(24-32(38(31)44)41(4,5)6)37(30-25-33(42(7,8)9)39(45)34(26-30)43(10,11)12)28-13-14-35-36(27-28)50-22-20-48-18-16-46-15-17-47-19-21-49-35/h13-14,23-27H,15-22H2,1-12H3
InChIKeyPLWZKUOWOYSFMH-UHFFFAOYSA-N
XLogP9.58
TPSA83.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.94
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
(Z)-1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-N-[(E)-1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethylideneamino]ethanimine
CID 99042040
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-N-[1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethylideneamino]ethanimine
CID 4542130
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 6922950
1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)ethanone
CID 3911959
[24-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene-11-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)methanone
CID 3265829
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbothioamide
CID 4029467
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 62818805
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene;2,2-dimethylpropane
CID 43835335
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one
CID 116560166

Frequently Asked Questions

What is the IUPAC name of CID 101059564?
The IUPAC name of CID 101059564 (CID 101059564) is not available.
What is the SMILES notation for CID 101059564?
The canonical SMILES for CID 101059564 is CC(C)(C)C1=CC(=C(c2ccc3c(c2)OCCOCCOCCOCCO3)c2cc(C(C)(C)C)c([O])c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of CID 101059564?
The InChIKey is PLWZKUOWOYSFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59O7/c1-40(2,3)31-23-29(24-32(38(31)44)41(4,5)6)37(30-25-33(42(7,8)9)39(45)34(26-30)43(10,11)12)28-13-14-35-36(27-28)50-22-20-48-18-16-46-15-17-47-19-21-49-35/h13-14,23-27H,15-22H2,1-12H3.
What are the key properties of CID 101059564?
CID 101059564 has a molecular weight of 687.94 g/mol, XLogP of 9.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101059564 is sourced from PubChem (CID 101059564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).