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

C51H66O6 — CID 102447981

IUPAC5,14,23-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
SMILESCCCCCCCCOc1cc2c(cc1O)Cc1c-2c2c(c3c1-c1cc(OCCCCCCCC)c(O)cc1C3)-c1cc(OCCCCCCCC)c(O)cc1C2
InChIInChI=1S/C51H66O6/c1-4-7-10-13-16-19-22-55-46-31-37-34(28-43(46)52)25-40-49(37)41-26-35-29-44(53)47(56-23-20-17-14-11-8-5-2)32-38(35)51(41)42-27-36-30-45(54)48(33-39(36)50(40)42)57-24-21-18-15-12-9-6-3/h28-33,52-54H,4-27H2,1-3H3
InChIKeyCRISMQTYBMFEDX-UHFFFAOYSA-N
MW775.08 g/mol
LogP13.73
Rot. Bonds24

About 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

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 (PubChem CID 102447981) has the molecular formula C51H66O6 and a molecular weight of 775.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,14,23-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
PubChem CID102447981
Molecular FormulaC51H66O6
Molecular Weight775.08 g/mol
Exact Mass774.49
IUPAC Name5,14,23-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
SMILESCCCCCCCCOc1cc2c(cc1O)Cc1c-2c2c(c3c1-c1cc(OCCCCCCCC)c(O)cc1C3)-c1cc(OCCCCCCCC)c(O)cc1C2
InChIInChI=1S/C51H66O6/c1-4-7-10-13-16-19-22-55-46-31-37-34(28-43(46)52)25-40-49(37)41-26-35-29-44(53)47(56-23-20-17-14-11-8-5-2)32-38(35)51(41)42-27-36-30-45(54)48(33-39(36)50(40)42)57-24-21-18-15-12-9-6-3/h28-33,52-54H,4-27H2,1-3H3
InChIKeyCRISMQTYBMFEDX-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 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 with MolForge

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Related Compounds

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CID 102047434
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CID 10031566
CID 102285591
CID 102285591
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CID 177400113
4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCOc1cc2c(cc1O)Cc1c-2c2c(c3c1-c1cc(OCCCCCCCC)c(O)cc1C3)-c1cc(OCCCCCCCC)c(O)cc1C2.
What is the InChIKey of 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?
The InChIKey is CRISMQTYBMFEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66O6/c1-4-7-10-13-16-19-22-55-46-31-37-34(28-43(46)52)25-40-49(37)41-26-35-29-44(53)47(56-23-20-17-14-11-8-5-2)32-38(35)51(41)42-27-36-30-45(54)48(33-39(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 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?
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 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 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 is sourced from PubChem (CID 102447981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).