6,20-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;N-methyl-1,3-bis(phenylmethoxy)propan-2-amine

C86H79N3O12 — CID 91047917

IUPAC6,20-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;N-methyl-1,3-bis(phenylmethoxy)propan-2-amine
SMILESCNC(COCc1ccccc1)COCc1ccccc1.O=C1OC(=O)c2c1c1c3ccc(OCc4ccccc4)cc3[nH]c1c1c2c2ccc(OCc3ccccc3)cc2n1C1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C68H56N2O10.C18H23NO2/c71-67-59-57-52-33-31-50(74-38-45-21-9-2-10-22-45)35-54(52)69-61(57)62-58(60(59)68(72)80-67)53-34-32-51(75-39-46-23-11-3-12-24-46)36-55(53)70(62)66-65(78-42-49-29-17-6-18-30-49)64(77-41-48-27-15-5-16-28-48)63(76-40-47-25-13-4-14-26-47)56(79-66)43-73-37-44-19-7-1-8-20-44;1-19-18(14-20-12-16-8-4-2-5-9-16)15-21-13-17-10-6-3-7-11-17/h1-36,56,63-66,69H,37-43H2;2-11,18-19H,12-15H2,1H3
InChIKeyBKFSNNNFZMYSGL-UHFFFAOYSA-N
MW1346.59 g/mol
LogP16.78
Rot. Bonds29

About 6,20-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;N-methyl-1,3-bis(phenylmethoxy)propan-2-amine

6,20-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;N-methyl-1,3-bis(phenylmethoxy)propan-2-amine (PubChem CID 91047917) has the molecular formula C86H79N3O12 and a molecular weight of 1346.59 g/mol. Its IUPAC name is 6,20-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;N-methyl-1,3-bis(phenylmethoxy)propan-2-amine.

Molecular Properties

Compound Name6,20-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;N-methyl-1,3-bis(phenylmethoxy)propan-2-amine
PubChem CID91047917
Molecular FormulaC86H79N3O12
Molecular Weight1346.59 g/mol
Exact Mass1345.57
IUPAC Name6,20-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;N-methyl-1,3-bis(phenylmethoxy)propan-2-amine
SMILESCNC(COCc1ccccc1)COCc1ccccc1.O=C1OC(=O)c2c1c1c3ccc(OCc4ccccc4)cc3[nH]c1c1c2c2ccc(OCc3ccccc3)cc2n1C1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C68H56N2O10.C18H23NO2/c71-67-59-57-52-33-31-50(74-38-45-21-9-2-10-22-45)35-54(52)69-61(57)62-58(60(59)68(72)80-67)53-34-32-51(75-39-46-23-11-3-12-24-46)36-55(53)70(62)66-65(78-42-49-29-17-6-18-30-49)64(77-41-48-27-15-5-16-28-48)63(76-40-47-25-13-4-14-26-47)56(79-66)43-73-37-44-19-7-1-8-20-44;1-19-18(14-20-12-16-8-4-2-5-9-16)15-21-13-17-10-6-3-7-11-17/h1-36,56,63-66,69H,37-43H2;2-11,18-19H,12-15H2,1H3
InChIKeyBKFSNNNFZMYSGL-UHFFFAOYSA-N
XLogP16.78
TPSA159.19 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001346.59
LogP ≤ 516.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6,20-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;N-methyl-1,3-bis(phenylmethoxy)propan-2-amine with MolForge

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Related Compounds

3-[(2R,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]-13-methyl-6,20-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
CID 62705825
13-methyl-20-phenylmethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione
CID 101048099
7-phenylmethoxy-13-(phenylmethoxymethyl)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-20,22-dioxa-3,13,26-triazaheptacyclo[14.10.0.02,10.04,9.011,15.017,25.019,23]hexacosa-1,4(9),5,7,10,15,17,19(23),24-nonaene-12,14-dione
CID 58716429
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-oxo-6-phenylmethoxy-7-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purin-9-yl]oxolan-2-yl]methyl acetate
CID 101246621
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3S,4R,5R)-2-[2,4-bis(phenylmethoxy)phenyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 10604679
1-[(2S,3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71500431
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
2-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indole
CID 11296656
1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol
CID 155768067
(5S)-5-propan-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1,3-oxazolidine-2,4-dione
CID 11802551
2-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 20825256

Frequently Asked Questions

What is the IUPAC name of 6,20-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;N-methyl-1,3-bis(phenylmethoxy)propan-2-amine?
The IUPAC name of 6,20-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;N-methyl-1,3-bis(phenylmethoxy)propan-2-amine (CID 91047917) is 6,20-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;N-methyl-1,3-bis(phenylmethoxy)propan-2-amine.
What is the SMILES notation for 6,20-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;N-methyl-1,3-bis(phenylmethoxy)propan-2-amine?
The canonical SMILES for 6,20-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;N-methyl-1,3-bis(phenylmethoxy)propan-2-amine is CNC(COCc1ccccc1)COCc1ccccc1.O=C1OC(=O)c2c1c1c3ccc(OCc4ccccc4)cc3[nH]c1c1c2c2ccc(OCc3ccccc3)cc2n1C1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 6,20-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;N-methyl-1,3-bis(phenylmethoxy)propan-2-amine?
The InChIKey is BKFSNNNFZMYSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H56N2O10.C18H23NO2/c71-67-59-57-52-33-31-50(74-38-45-21-9-2-10-22-45)35-54(52)69-61(57)62-58(60(59)68(72)80-67)53-34-32-51(75-39-46-23-11-3-12-24-46)36-55(53)70(62)66-65(78-42-49-29-17-6-18-30-49)64(77-41-48-27-15-5-16-28-48)63(76-40-47-25-13-4-14-26-47)56(79-66)43-73-37-44-19-7-1-8-20-44;1-19-18(14-20-12-16-8-4-2-5-9-16)15-21-13-17-10-6-3-7-11-17/h1-36,56,63-66,69H,37-43H2;2-11,18-19H,12-15H2,1H3.
What are the key properties of 6,20-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;N-methyl-1,3-bis(phenylmethoxy)propan-2-amine?
6,20-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;N-methyl-1,3-bis(phenylmethoxy)propan-2-amine has a molecular weight of 1346.59 g/mol, XLogP of 16.78, 29 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6,20-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;N-methyl-1,3-bis(phenylmethoxy)propan-2-amine is sourced from PubChem (CID 91047917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).