17-(5,16,24-trihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-5,16,24-triol

C56H46O8 — CID 10033490

IUPAC17-(5,16,24-trihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-5,16,24-triol
SMILESOc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(cc(-c3cc4cc(c3O)Oc3ccc(cc3)CCc3cc(O)ccc3-c3ccc(cc3O)CC4)c1O)CCc1ccc-2c(O)c1
InChIInChI=1S/C56H46O8/c57-41-15-23-45-39(31-41)13-5-33-7-17-43(18-8-33)63-53-29-37(3-1-35-11-21-47(45)51(59)27-35)25-49(55(53)61)50-26-38-4-2-36-12-22-48(52(60)28-36)46-24-16-42(58)32-40(46)14-6-34-9-19-44(20-10-34)64-54(30-38)56(50)62/h7-12,15-32,57-62H,1-6,13-14H2
InChIKeyBCEYHEIQFXPMEX-UHFFFAOYSA-N
MW846.98 g/mol
LogP12.27
Rot. Bonds1

About 17-(5,16,24-trihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-5,16,24-triol

17-(5,16,24-trihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-5,16,24-triol (PubChem CID 10033490) has the molecular formula C56H46O8 and a molecular weight of 846.98 g/mol. Its IUPAC name is 17-(5,16,24-trihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-5,16,24-triol.

Molecular Properties

Compound Name17-(5,16,24-trihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-5,16,24-triol
PubChem CID10033490
Molecular FormulaC56H46O8
Molecular Weight846.98 g/mol
Exact Mass846.32
IUPAC Name17-(5,16,24-trihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-5,16,24-triol
SMILESOc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(cc(-c3cc4cc(c3O)Oc3ccc(cc3)CCc3cc(O)ccc3-c3ccc(cc3O)CC4)c1O)CCc1ccc-2c(O)c1
InChIInChI=1S/C56H46O8/c57-41-15-23-45-39(31-41)13-5-33-7-17-43(18-8-33)63-53-29-37(3-1-35-11-21-47(45)51(59)27-35)25-49(55(53)61)50-26-38-4-2-36-12-22-48(52(60)28-36)46-24-16-42(58)32-40(46)14-6-34-9-19-44(20-10-34)64-54(30-38)56(50)62/h7-12,15-32,57-62H,1-6,13-14H2
InChIKeyBCEYHEIQFXPMEX-UHFFFAOYSA-N
XLogP12.27
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.98
LogP ≤ 512.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 17-(5,16,24-trihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-5,16,24-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(5,16,24-trihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-5,16,24-triol?
The IUPAC name of 17-(5,16,24-trihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-5,16,24-triol (CID 10033490) is 17-(5,16,24-trihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-5,16,24-triol.
What is the SMILES notation for 17-(5,16,24-trihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-5,16,24-triol?
The canonical SMILES for 17-(5,16,24-trihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-5,16,24-triol is Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(cc(-c3cc4cc(c3O)Oc3ccc(cc3)CCc3cc(O)ccc3-c3ccc(cc3O)CC4)c1O)CCc1ccc-2c(O)c1.
What is the InChIKey of 17-(5,16,24-trihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-5,16,24-triol?
The InChIKey is BCEYHEIQFXPMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46O8/c57-41-15-23-45-39(31-41)13-5-33-7-17-43(18-8-33)63-53-29-37(3-1-35-11-21-47(45)51(59)27-35)25-49(55(53)61)50-26-38-4-2-36-12-22-48(52(60)28-36)46-24-16-42(58)32-40(46)14-6-34-9-19-44(20-10-34)64-54(30-38)56(50)62/h7-12,15-32,57-62H,1-6,13-14H2.
What are the key properties of 17-(5,16,24-trihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-5,16,24-triol?
17-(5,16,24-trihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-5,16,24-triol has a molecular weight of 846.98 g/mol, XLogP of 12.27, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5,16,24-trihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-5,16,24-triol is sourced from PubChem (CID 10033490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).