6,15,24-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-5,14,23-triol

C51H66O6 — CID 102047434

IUPAC6,15,24-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-5,14,23-triol
SMILESCCCCCCCCOc1cc2c(cc1O)-c1c(c3c(c4c1Cc1cc(OCCCCCCCC)c(O)cc1-4)Cc1cc(OCCCCCCCC)c(O)cc1-3)C2
InChIInChI=1S/C51H66O6/c1-4-7-10-13-16-19-22-55-46-28-34-25-40-49(37(34)31-43(46)52)41-26-35-29-47(56-23-20-17-14-11-8-5-2)45(54)33-39(35)51(41)42-27-36-30-48(44(53)32-38(36)50(40)42)57-24-21-18-15-12-9-6-3/h28-33,52-54H,4-27H2,1-3H3
InChIKeyBXKRUSLENJALIM-UHFFFAOYSA-N
MW775.08 g/mol
LogP13.73
Rot. Bonds24

About 6,15,24-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-5,14,23-triol

6,15,24-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-5,14,23-triol (PubChem CID 102047434) has the molecular formula C51H66O6 and a molecular weight of 775.08 g/mol. Its IUPAC name is 6,15,24-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-5,14,23-triol.

Molecular Properties

Compound Name6,15,24-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-5,14,23-triol
PubChem CID102047434
Molecular FormulaC51H66O6
Molecular Weight775.08 g/mol
Exact Mass774.49
IUPAC Name6,15,24-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-5,14,23-triol
SMILESCCCCCCCCOc1cc2c(cc1O)-c1c(c3c(c4c1Cc1cc(OCCCCCCCC)c(O)cc1-4)Cc1cc(OCCCCCCCC)c(O)cc1-3)C2
InChIInChI=1S/C51H66O6/c1-4-7-10-13-16-19-22-55-46-28-34-25-40-49(37(34)31-43(46)52)41-26-35-29-47(56-23-20-17-14-11-8-5-2)45(54)33-39(35)51(41)42-27-36-30-48(44(53)32-38(36)50(40)42)57-24-21-18-15-12-9-6-3/h28-33,52-54H,4-27H2,1-3H3
InChIKeyBXKRUSLENJALIM-UHFFFAOYSA-N
XLogP13.73
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.08
LogP ≤ 513.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,15,24-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-5,14,23-triol with MolForge

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Related Compounds

5,14,23-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene-6,15,24-triol
CID 102447981
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CID 102285591
7,15,22-tri(tetradecoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne-6,14,23-triol
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Frequently Asked Questions

What is the IUPAC name of 6,15,24-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-5,14,23-triol?
The IUPAC name of 6,15,24-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-5,14,23-triol (CID 102047434) is 6,15,24-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-5,14,23-triol.
What is the SMILES notation for 6,15,24-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-5,14,23-triol?
The canonical SMILES for 6,15,24-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-5,14,23-triol is CCCCCCCCOc1cc2c(cc1O)-c1c(c3c(c4c1Cc1cc(OCCCCCCCC)c(O)cc1-4)Cc1cc(OCCCCCCCC)c(O)cc1-3)C2.
What is the InChIKey of 6,15,24-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-5,14,23-triol?
The InChIKey is BXKRUSLENJALIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66O6/c1-4-7-10-13-16-19-22-55-46-28-34-25-40-49(37(34)31-43(46)52)41-26-35-29-47(56-23-20-17-14-11-8-5-2)45(54)33-39(35)51(41)42-27-36-30-48(44(53)32-38(36)50(40)42)57-24-21-18-15-12-9-6-3/h28-33,52-54H,4-27H2,1-3H3.
What are the key properties of 6,15,24-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-5,14,23-triol?
6,15,24-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-5,14,23-triol has a molecular weight of 775.08 g/mol, XLogP of 13.73, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15,24-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-5,14,23-triol is sourced from PubChem (CID 102047434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).