2,5,8,11,18,21,24,27,32,35,38,41,48,51,54,57-hexadecaoxapentacyclo[56.2.2.213,16.228,31.243,46]octahexaconta-1(61),13,15,28,30,43(64),44,46(63),58(62),59,65,67-dodecaene-12,17,42,47-tetrone

C52H64O20 — CID 10677494

IUPAC2,5,8,11,18,21,24,27,32,35,38,41,48,51,54,57-hexadecaoxapentacyclo[56.2.2.213,16.228,31.243,46]octahexaconta-1(61),13,15,28,30,43(64),44,46(63),58(62),59,65,67-dodecaene-12,17,42,47-tetrone
SMILESO=C1OCCOCCOCCOc2ccc(cc2)OCCOCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCOCCOc2ccc(cc2)OCCOCCOCCOC(=O)c2ccc1cc2
InChIInChI=1S/C52H64O20/c53-49-41-1-2-42(4-3-41)50(54)70-38-30-62-22-18-58-26-34-66-46-13-15-48(16-14-46)68-36-28-60-20-24-64-32-40-72-52(56)44-7-5-43(6-8-44)51(55)71-39-31-63-23-19-59-27-35-67-47-11-9-45(10-12-47)65-33-25-57-17-21-61-29-37-69-49/h1-16H,17-40H2
InChIKeyVJGUZGQIMXGMFV-UHFFFAOYSA-N
MW1009.06 g/mol
LogP5.08
Rot. Bonds

About 2,5,8,11,18,21,24,27,32,35,38,41,48,51,54,57-hexadecaoxapentacyclo[56.2.2.213,16.228,31.243,46]octahexaconta-1(61),13,15,28,30,43(64),44,46(63),58(62),59,65,67-dodecaene-12,17,42,47-tetrone

2,5,8,11,18,21,24,27,32,35,38,41,48,51,54,57-hexadecaoxapentacyclo[56.2.2.213,16.228,31.243,46]octahexaconta-1(61),13,15,28,30,43(64),44,46(63),58(62),59,65,67-dodecaene-12,17,42,47-tetrone (PubChem CID 10677494) has the molecular formula C52H64O20 and a molecular weight of 1009.06 g/mol. Its IUPAC name is 2,5,8,11,18,21,24,27,32,35,38,41,48,51,54,57-hexadecaoxapentacyclo[56.2.2.213,16.228,31.243,46]octahexaconta-1(61),13,15,28,30,43(64),44,46(63),58(62),59,65,67-dodecaene-12,17,42,47-tetrone.

Molecular Properties

Compound Name2,5,8,11,18,21,24,27,32,35,38,41,48,51,54,57-hexadecaoxapentacyclo[56.2.2.213,16.228,31.243,46]octahexaconta-1(61),13,15,28,30,43(64),44,46(63),58(62),59,65,67-dodecaene-12,17,42,47-tetrone
PubChem CID10677494
Molecular FormulaC52H64O20
Molecular Weight1009.06 g/mol
Exact Mass1008.40
IUPAC Name2,5,8,11,18,21,24,27,32,35,38,41,48,51,54,57-hexadecaoxapentacyclo[56.2.2.213,16.228,31.243,46]octahexaconta-1(61),13,15,28,30,43(64),44,46(63),58(62),59,65,67-dodecaene-12,17,42,47-tetrone
SMILESO=C1OCCOCCOCCOc2ccc(cc2)OCCOCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCOCCOc2ccc(cc2)OCCOCCOCCOC(=O)c2ccc1cc2
InChIInChI=1S/C52H64O20/c53-49-41-1-2-42(4-3-41)50(54)70-38-30-62-22-18-58-26-34-66-46-13-15-48(16-14-46)68-36-28-60-20-24-64-32-40-72-52(56)44-7-5-43(6-8-44)51(55)71-39-31-63-23-19-59-27-35-67-47-11-9-45(10-12-47)65-33-25-57-17-21-61-29-37-69-49/h1-16H,17-40H2
InChIKeyVJGUZGQIMXGMFV-UHFFFAOYSA-N
XLogP5.08
TPSA215.96 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.06
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2,5,8,11,18,21,24,27,32,35,38,41,48,51,54,57-hexadecaoxapentacyclo[56.2.2.213,16.228,31.243,46]octahexaconta-1(61),13,15,28,30,43(64),44,46(63),58(62),59,65,67-dodecaene-12,17,42,47-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione
CID 13353178
3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone
CID 15089685
3,6,13,16,23,26-hexaoxatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene-2,7,12,17,22,27-hexone
CID 15089684
7,10-dioxatricyclo[10.2.2.22,5]octadeca-1(15),2(18),3,5(17),12(16),13-hexaene-6,11-dione
CID 67910781
2,5,8,11,16,19,22,25-octaoxatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaene
CID 101463672
cyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
CID 66700297
(2Z)-2,3-diphenyl-8,11,14,17-tetraoxatricyclo[16.2.2.24,7]tetracosa-1(21),2,4,6,18(22),19,23-heptaene
CID 5380004
(33E)-22,25,28,31,36,39,42,45-octaoxaheptacyclo[44.2.2.22,5.26,9.210,13.214,17.218,21]hexaconta-1(48),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),33,46,49-nonadecaene
CID 58971130
(54E)-22,25,28,31,34,37,40,43,46,49,52,57,60,63,66,69,72,75,78,81,84-henicosaoxaheptacyclo[83.2.2.22,5.26,9.210,13.214,17.218,21]nonanonaconta-1(87),2(99),3,5(98),6(97),7,9(96),10(95),11,13(94),14(93),15,17(92),18(91),19,21(90),54,85,88-nonadecaene
CID 59838582
1,4-dioxane;1,4-dioxane-2,3-dione
CID 159785503
3,6,13,14,17-pentaoxatricyclo[17.2.2.28,11]pentacosa-1(22),8,10,19(23),20,24-hexaene-2,7,12,18-tetrone
CID 150860243
6,9,12,15,24,27,30,33,36,39-decaoxa-21,42,43,46-tetrazapentacyclo[38.2.2.22,5.216,19.220,23]pentaconta-1(42),2(50),3,5(49),16,18,20(46),21,23(45),40,43,47-dodecaene
CID 101073467

Frequently Asked Questions

What is the IUPAC name of 2,5,8,11,18,21,24,27,32,35,38,41,48,51,54,57-hexadecaoxapentacyclo[56.2.2.213,16.228,31.243,46]octahexaconta-1(61),13,15,28,30,43(64),44,46(63),58(62),59,65,67-dodecaene-12,17,42,47-tetrone?
The IUPAC name of 2,5,8,11,18,21,24,27,32,35,38,41,48,51,54,57-hexadecaoxapentacyclo[56.2.2.213,16.228,31.243,46]octahexaconta-1(61),13,15,28,30,43(64),44,46(63),58(62),59,65,67-dodecaene-12,17,42,47-tetrone (CID 10677494) is 2,5,8,11,18,21,24,27,32,35,38,41,48,51,54,57-hexadecaoxapentacyclo[56.2.2.213,16.228,31.243,46]octahexaconta-1(61),13,15,28,30,43(64),44,46(63),58(62),59,65,67-dodecaene-12,17,42,47-tetrone.
What is the SMILES notation for 2,5,8,11,18,21,24,27,32,35,38,41,48,51,54,57-hexadecaoxapentacyclo[56.2.2.213,16.228,31.243,46]octahexaconta-1(61),13,15,28,30,43(64),44,46(63),58(62),59,65,67-dodecaene-12,17,42,47-tetrone?
The canonical SMILES for 2,5,8,11,18,21,24,27,32,35,38,41,48,51,54,57-hexadecaoxapentacyclo[56.2.2.213,16.228,31.243,46]octahexaconta-1(61),13,15,28,30,43(64),44,46(63),58(62),59,65,67-dodecaene-12,17,42,47-tetrone is O=C1OCCOCCOCCOc2ccc(cc2)OCCOCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCOCCOc2ccc(cc2)OCCOCCOCCOC(=O)c2ccc1cc2.
What is the InChIKey of 2,5,8,11,18,21,24,27,32,35,38,41,48,51,54,57-hexadecaoxapentacyclo[56.2.2.213,16.228,31.243,46]octahexaconta-1(61),13,15,28,30,43(64),44,46(63),58(62),59,65,67-dodecaene-12,17,42,47-tetrone?
The InChIKey is VJGUZGQIMXGMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64O20/c53-49-41-1-2-42(4-3-41)50(54)70-38-30-62-22-18-58-26-34-66-46-13-15-48(16-14-46)68-36-28-60-20-24-64-32-40-72-52(56)44-7-5-43(6-8-44)51(55)71-39-31-63-23-19-59-27-35-67-47-11-9-45(10-12-47)65-33-25-57-17-21-61-29-37-69-49/h1-16H,17-40H2.
What are the key properties of 2,5,8,11,18,21,24,27,32,35,38,41,48,51,54,57-hexadecaoxapentacyclo[56.2.2.213,16.228,31.243,46]octahexaconta-1(61),13,15,28,30,43(64),44,46(63),58(62),59,65,67-dodecaene-12,17,42,47-tetrone?
2,5,8,11,18,21,24,27,32,35,38,41,48,51,54,57-hexadecaoxapentacyclo[56.2.2.213,16.228,31.243,46]octahexaconta-1(61),13,15,28,30,43(64),44,46(63),58(62),59,65,67-dodecaene-12,17,42,47-tetrone has a molecular weight of 1009.06 g/mol, XLogP of 5.08, 0 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11,18,21,24,27,32,35,38,41,48,51,54,57-hexadecaoxapentacyclo[56.2.2.213,16.228,31.243,46]octahexaconta-1(61),13,15,28,30,43(64),44,46(63),58(62),59,65,67-dodecaene-12,17,42,47-tetrone is sourced from PubChem (CID 10677494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).