5,6,15,16,24,25-hexahexoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene-9,18,27-trione

C63H84O9 — CID 102518176

IUPAC5,6,15,16,24,25-hexahexoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene-9,18,27-trione
SMILESCCCCCCOc1cc2c(=O)c3c(c2cc1OCCCCCC)c1c(=O)c2c(OCCCCCC)c(OCCCCCC)ccc2c1c1c(=O)c2c(OCCCCCC)c(OCCCCCC)ccc2c31
InChIInChI=1S/C63H84O9/c1-7-13-19-25-35-67-47-33-31-43-51-56-53(45-41-49(69-37-27-21-15-9-3)50(42-46(45)59(56)64)70-38-28-22-16-10-4)58-52(57(51)60(65)54(43)62(47)71-39-29-23-17-11-5)44-32-34-48(68-36-26-20-14-8-2)63(55(44)61(58)66)72-40-30-24-18-12-6/h31-34,41-42H,7-30,35-40H2,1-6H3
InChIKeyKNAMZJSMXRZJLX-UHFFFAOYSA-N
MW985.36 g/mol
LogP16.75
Rot. Bonds36

About 5,6,15,16,24,25-hexahexoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene-9,18,27-trione

5,6,15,16,24,25-hexahexoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene-9,18,27-trione (PubChem CID 102518176) has the molecular formula C63H84O9 and a molecular weight of 985.36 g/mol. Its IUPAC name is 5,6,15,16,24,25-hexahexoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene-9,18,27-trione.

Molecular Properties

Compound Name5,6,15,16,24,25-hexahexoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene-9,18,27-trione
PubChem CID102518176
Molecular FormulaC63H84O9
Molecular Weight985.36 g/mol
Exact Mass984.61
IUPAC Name5,6,15,16,24,25-hexahexoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene-9,18,27-trione
SMILESCCCCCCOc1cc2c(=O)c3c(c2cc1OCCCCCC)c1c(=O)c2c(OCCCCCC)c(OCCCCCC)ccc2c1c1c(=O)c2c(OCCCCCC)c(OCCCCCC)ccc2c31
InChIInChI=1S/C63H84O9/c1-7-13-19-25-35-67-47-33-31-43-51-56-53(45-41-49(69-37-27-21-15-9-3)50(42-46(45)59(56)64)70-38-28-22-16-10-4)58-52(57(51)60(65)54(43)62(47)71-39-29-23-17-11-5)44-32-34-48(68-36-26-20-14-8-2)63(55(44)61(58)66)72-40-30-24-18-12-6/h31-34,41-42H,7-30,35-40H2,1-6H3
InChIKeyKNAMZJSMXRZJLX-UHFFFAOYSA-N
XLogP16.75
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.36
LogP ≤ 516.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5,6,15,16,24,25-hexahexoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene-9,18,27-trione 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

1,2,6,7,10,11-hexadodecoxytriphenylene
CID 137441114
4,5,9,10,15,16,20,21-octaheptoxyhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene
CID 100946508
1,4,5,8-tetrahexoxyanthracene
CID 101142141
1-(3-azidopropoxy)-2,6,7,10,11-pentahexoxytriphenylene
CID 132942746
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
1,2,3,6,7,10,11-heptaoctoxytriphenylene
CID 102010949
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene
CID 102112101
4-(3,5,6,10,11-pentapentoxytriphenylen-2-yl)oxycarbonylbenzoic acid
CID 100970378
1,2,4,5-tetrakis-decoxybenzene
CID 10556791

Frequently Asked Questions

What is the IUPAC name of 5,6,15,16,24,25-hexahexoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene-9,18,27-trione?
The IUPAC name of 5,6,15,16,24,25-hexahexoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene-9,18,27-trione (CID 102518176) is 5,6,15,16,24,25-hexahexoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene-9,18,27-trione.
What is the SMILES notation for 5,6,15,16,24,25-hexahexoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene-9,18,27-trione?
The canonical SMILES for 5,6,15,16,24,25-hexahexoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene-9,18,27-trione is CCCCCCOc1cc2c(=O)c3c(c2cc1OCCCCCC)c1c(=O)c2c(OCCCCCC)c(OCCCCCC)ccc2c1c1c(=O)c2c(OCCCCCC)c(OCCCCCC)ccc2c31.
What is the InChIKey of 5,6,15,16,24,25-hexahexoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene-9,18,27-trione?
The InChIKey is KNAMZJSMXRZJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H84O9/c1-7-13-19-25-35-67-47-33-31-43-51-56-53(45-41-49(69-37-27-21-15-9-3)50(42-46(45)59(56)64)70-38-28-22-16-10-4)58-52(57(51)60(65)54(43)62(47)71-39-29-23-17-11-5)44-32-34-48(68-36-26-20-14-8-2)63(55(44)61(58)66)72-40-30-24-18-12-6/h31-34,41-42H,7-30,35-40H2,1-6H3.
What are the key properties of 5,6,15,16,24,25-hexahexoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene-9,18,27-trione?
5,6,15,16,24,25-hexahexoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene-9,18,27-trione has a molecular weight of 985.36 g/mol, XLogP of 16.75, 36 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,15,16,24,25-hexahexoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene-9,18,27-trione is sourced from PubChem (CID 102518176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).