10-(1-aminoethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one

C34H26N6O4 — CID 143830927

IUPAC10-(1-aminoethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one
SMILESCC(N)C1NC(=O)CCc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc1oc24
InChIInChI=1S/C34H26N6O4/c1-15(35)27-32-39-29-30(44-32)34-20-6-2-5-18(17-4-3-7-22-26(17)19(13-36-22)24-14-37-31(29)42-24)28(20)40-33(34)43-23-10-8-16(12-21(23)34)9-11-25(41)38-27/h2-8,10,12-15,27,33,36,40H,9,11,35H2,1H3,(H,38,41)
InChIKeyZPWFDDSDHDKFHN-UHFFFAOYSA-N
MW582.62 g/mol
LogP5.39
Rot. Bonds1

About 10-(1-aminoethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one

10-(1-aminoethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one (PubChem CID 143830927) has the molecular formula C34H26N6O4 and a molecular weight of 582.62 g/mol. Its IUPAC name is 10-(1-aminoethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one.

Molecular Properties

Compound Name10-(1-aminoethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one
PubChem CID143830927
Molecular FormulaC34H26N6O4
Molecular Weight582.62 g/mol
Exact Mass582.20
IUPAC Name10-(1-aminoethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one
SMILESCC(N)C1NC(=O)CCc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc1oc24
InChIInChI=1S/C34H26N6O4/c1-15(35)27-32-39-29-30(44-32)34-20-6-2-5-18(17-4-3-7-22-26(17)19(13-36-22)24-14-37-31(29)42-24)28(20)40-33(34)43-23-10-8-16(12-21(23)34)9-11-25(41)38-27/h2-8,10,12-15,27,33,36,40H,9,11,35H2,1H3,(H,38,41)
InChIKeyZPWFDDSDHDKFHN-UHFFFAOYSA-N
XLogP5.39
TPSA144.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.62
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 10-(1-aminoethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one with MolForge

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Related Compounds

10-(1-aminoethyl)-34-bis(phenylmethoxy)phosphanyl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one
CID 143830924
(10S,13R,21S)-13-[(3R)-3-(hydroxymethyl)-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one
CID 147828746
(2S)-3-methyl-2-(methylamino)-N-[(10S,13S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide
CID 44543770
(10S,21S)-13-[(3E)-4,8-dimethylnona-3,7-dienyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one
CID 59162969
(10S,13S,21S)-32-methoxy-13-methyl-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one
CID 59163008
(10S,13S,20S)-13-amino-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one;(2S)-3-methyl-N-[(10S,13S,20S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-phenylmethoxybutanamide;(2S)-3-methyl-2-phenylmethoxybutanoic acid
CID 158227143
benzyl N-[(10S,13S,20S)-32-methyl-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]carbamate;(2S)-2-hydroxy-3-methyl-N-[(10S,13S,20S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide
CID 161118314
2-ethyl-2-hydroxybutanamide;methyl (20S)-30-hydroxy-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaene-3-carboxylate
CID 143900486
2-bromo-3-methyl-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide
CID 59163002
2-ethyl-2-hydroxy-N-[34-(hydroxymethyl)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide
CID 158775894
(10S,21S)-13-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-12-one
CID 162191697
(10S,21S)-13-[2-oxo-2-[(2S)-oxolan-2-yl]ethyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-12-one
CID 158374696

Frequently Asked Questions

What is the IUPAC name of 10-(1-aminoethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one?
The IUPAC name of 10-(1-aminoethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one (CID 143830927) is 10-(1-aminoethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one.
What is the SMILES notation for 10-(1-aminoethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one?
The canonical SMILES for 10-(1-aminoethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one is CC(N)C1NC(=O)CCc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc1oc24.
What is the InChIKey of 10-(1-aminoethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one?
The InChIKey is ZPWFDDSDHDKFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N6O4/c1-15(35)27-32-39-29-30(44-32)34-20-6-2-5-18(17-4-3-7-22-26(17)19(13-36-22)24-14-37-31(29)42-24)28(20)40-33(34)43-23-10-8-16(12-21(23)34)9-11-25(41)38-27/h2-8,10,12-15,27,33,36,40H,9,11,35H2,1H3,(H,38,41).
What are the key properties of 10-(1-aminoethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one?
10-(1-aminoethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one has a molecular weight of 582.62 g/mol, XLogP of 5.39, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1-aminoethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one is sourced from PubChem (CID 143830927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).