4-[(dimethylamino)methyl]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol

C31H31NO4 — CID 57395769

IUPAC4-[(dimethylamino)methyl]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol
SMILESCN(C)Cc1ccc2c(c1O)-c1ccc(cc1O)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2
InChIInChI=1S/C31H31NO4/c1-32(2)19-24-12-11-23-10-5-20-6-13-25(14-7-20)36-29-18-22(9-16-27(29)33)4-3-21-8-15-26(28(34)17-21)30(23)31(24)35/h6-9,11-18,33-35H,3-5,10,19H2,1-2H3
InChIKeyHVKAVJAQVLDRSK-UHFFFAOYSA-N
MW481.59 g/mol
LogP6.21
Rot. Bonds2

About 4-[(dimethylamino)methyl]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol

4-[(dimethylamino)methyl]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol (PubChem CID 57395769) has the molecular formula C31H31NO4 and a molecular weight of 481.59 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol
PubChem CID57395769
Molecular FormulaC31H31NO4
Molecular Weight481.59 g/mol
Exact Mass481.23
IUPAC Name4-[(dimethylamino)methyl]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol
SMILESCN(C)Cc1ccc2c(c1O)-c1ccc(cc1O)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2
InChIInChI=1S/C31H31NO4/c1-32(2)19-24-12-11-23-10-5-20-6-13-25(14-7-20)36-29-18-22(9-16-27(29)33)4-3-21-8-15-26(28(34)17-21)30(23)31(24)35/h6-9,11-18,33-35H,3-5,10,19H2,1-2H3
InChIKeyHVKAVJAQVLDRSK-UHFFFAOYSA-N
XLogP6.21
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-[(dimethylamino)methyl]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol?
The IUPAC name of 4-[(dimethylamino)methyl]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol (CID 57395769) is 4-[(dimethylamino)methyl]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol.
What is the SMILES notation for 4-[(dimethylamino)methyl]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol?
The canonical SMILES for 4-[(dimethylamino)methyl]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol is CN(C)Cc1ccc2c(c1O)-c1ccc(cc1O)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2.
What is the InChIKey of 4-[(dimethylamino)methyl]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol?
The InChIKey is HVKAVJAQVLDRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO4/c1-32(2)19-24-12-11-23-10-5-20-6-13-25(14-7-20)36-29-18-22(9-16-27(29)33)4-3-21-8-15-26(28(34)17-21)30(23)31(24)35/h6-9,11-18,33-35H,3-5,10,19H2,1-2H3.
What are the key properties of 4-[(dimethylamino)methyl]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol?
4-[(dimethylamino)methyl]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol has a molecular weight of 481.59 g/mol, XLogP of 6.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol is sourced from PubChem (CID 57395769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).