18-(dimethylamino)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol

C30H29NO4 — CID 57399229

IUPAC18-(dimethylamino)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol
SMILESCN(C)c1ccc2c(c1O)Oc1cccc(c1)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2
InChIInChI=1S/C30H29NO4/c1-31(2)26-16-13-23-12-8-20-9-14-24(15-10-20)34-28-19-22(11-17-27(28)32)7-6-21-4-3-5-25(18-21)35-30(23)29(26)33/h3-5,9-11,13-19,32-33H,6-8,12H2,1-2H3
InChIKeyLDKOFOWIMWRZPQ-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.63
Rot. Bonds1

About 18-(dimethylamino)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol

18-(dimethylamino)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol (PubChem CID 57399229) has the molecular formula C30H29NO4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 18-(dimethylamino)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol.

Molecular Properties

Compound Name18-(dimethylamino)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol
PubChem CID57399229
Molecular FormulaC30H29NO4
Molecular Weight467.57 g/mol
Exact Mass467.21
IUPAC Name18-(dimethylamino)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol
SMILESCN(C)c1ccc2c(c1O)Oc1cccc(c1)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2
InChIInChI=1S/C30H29NO4/c1-31(2)26-16-13-23-12-8-20-9-14-24(15-10-20)34-28-19-22(11-17-27(28)32)7-6-21-4-3-5-25(18-21)35-30(23)29(26)33/h3-5,9-11,13-19,32-33H,6-8,12H2,1-2H3
InChIKeyLDKOFOWIMWRZPQ-UHFFFAOYSA-N
XLogP6.63
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 18-(dimethylamino)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(dimethylamino)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol?
The IUPAC name of 18-(dimethylamino)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol (CID 57399229) is 18-(dimethylamino)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol.
What is the SMILES notation for 18-(dimethylamino)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol?
The canonical SMILES for 18-(dimethylamino)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol is CN(C)c1ccc2c(c1O)Oc1cccc(c1)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2.
What is the InChIKey of 18-(dimethylamino)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol?
The InChIKey is LDKOFOWIMWRZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO4/c1-31(2)26-16-13-23-12-8-20-9-14-24(15-10-20)34-28-19-22(11-17-27(28)32)7-6-21-4-3-5-25(18-21)35-30(23)29(26)33/h3-5,9-11,13-19,32-33H,6-8,12H2,1-2H3.
What are the key properties of 18-(dimethylamino)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol?
18-(dimethylamino)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol has a molecular weight of 467.57 g/mol, XLogP of 6.63, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(dimethylamino)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol is sourced from PubChem (CID 57399229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).