(1Z,9Z,13Z,19Z,21S)-11,12,16,17,21,26-hexamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one

C28H30N4O — CID 169488800

IUPAC(1Z,9Z,13Z,19Z,21S)-11,12,16,17,21,26-hexamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one
SMILESCc1c2[nH]c(c1C)/C=c1\[nH]/c(c(C)c1C)=C\c1[nH]c3c(c1C)C(=O)C/C3=C1\C[C@H](C)/C(=C/2)N1
InChIInChI=1S/C28H30N4O/c1-12-7-25-18-8-26(33)27-17(6)24(32-28(18)27)11-23-16(5)15(4)22(31-23)10-21-14(3)13(2)20(30-21)9-19(12)29-25/h9-12,29-32H,7-8H2,1-6H3/b19-9-,22-10-,23-11-,25-18-/t12-/m0/s1
InChIKeyCUNOGYPKDXQQLB-XSZMTSMBSA-N
MW438.58 g/mol
LogP4.15
Rot. Bonds

About (1Z,9Z,13Z,19Z,21S)-11,12,16,17,21,26-hexamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one

(1Z,9Z,13Z,19Z,21S)-11,12,16,17,21,26-hexamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one (PubChem CID 169488800) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is (1Z,9Z,13Z,19Z,21S)-11,12,16,17,21,26-hexamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one.

Molecular Properties

Compound Name(1Z,9Z,13Z,19Z,21S)-11,12,16,17,21,26-hexamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one
PubChem CID169488800
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC Name(1Z,9Z,13Z,19Z,21S)-11,12,16,17,21,26-hexamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one
SMILESCc1c2[nH]c(c1C)/C=c1\[nH]/c(c(C)c1C)=C\c1[nH]c3c(c1C)C(=O)C/C3=C1\C[C@H](C)/C(=C/2)N1
InChIInChI=1S/C28H30N4O/c1-12-7-25-18-8-26(33)27-17(6)24(32-28(18)27)11-23-16(5)15(4)22(31-23)10-21-14(3)13(2)20(30-21)9-19(12)29-25/h9-12,29-32H,7-8H2,1-6H3/b19-9-,22-10-,23-11-,25-18-/t12-/m0/s1
InChIKeyCUNOGYPKDXQQLB-XSZMTSMBSA-N
XLogP4.15
TPSA76.47 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze (1Z,9Z,13Z,19Z,21S)-11,12,16,17,21,26-hexamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one with MolForge

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Related Compounds

methyl (1Z,3R,9Z,13Z,19Z,21S)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 134163652
3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid
CID 91061955
methyl (1Z,3R,9Z,13Z,19Z,21S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 162369678
ethane;2,3,7,8,12,13,17,18-octamethyl-21,22,23,24-tetrahydroporphyrin
CID 91349196
(1Z,3R,4S,9Z,13Z,19Z,21S,22S)-3,11,12,16,17,21,22,26-octamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-ol
CID 139592206
4,5,9,10,14,15,22,23,24-nonamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19-decaene
CID 54031751
(3R,21S,22S)-16-ethenyl-11-ethyl-3,12,17,21,26-pentamethyl-22-(3-oxobutyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one
CID 90716678
2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid
CID 90959667
[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 4-[(23S)-17-ethenyl-12-ethyl-3-(2-methoxy-2-oxoethyl)-13,18,22,27-tetramethyl-5-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]butanoate
CID 123337269
methyl (1Z,3R,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 164890036
methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-23-(3-oxobutyl)-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaene-3-carboxylate
CID 90948012
(9Z,15Z,19Z)-2,3,4,7,8,12,13,17,18-nonamethyl-23,24-dihydro-5H-porphyrin
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Frequently Asked Questions

What is the IUPAC name of (1Z,9Z,13Z,19Z,21S)-11,12,16,17,21,26-hexamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one?
The IUPAC name of (1Z,9Z,13Z,19Z,21S)-11,12,16,17,21,26-hexamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one (CID 169488800) is (1Z,9Z,13Z,19Z,21S)-11,12,16,17,21,26-hexamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one.
What is the SMILES notation for (1Z,9Z,13Z,19Z,21S)-11,12,16,17,21,26-hexamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one?
The canonical SMILES for (1Z,9Z,13Z,19Z,21S)-11,12,16,17,21,26-hexamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one is Cc1c2[nH]c(c1C)/C=c1\[nH]/c(c(C)c1C)=C\c1[nH]c3c(c1C)C(=O)C/C3=C1\C[C@H](C)/C(=C/2)N1.
What is the InChIKey of (1Z,9Z,13Z,19Z,21S)-11,12,16,17,21,26-hexamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one?
The InChIKey is CUNOGYPKDXQQLB-XSZMTSMBSA-N. The full InChI is InChI=1S/C28H30N4O/c1-12-7-25-18-8-26(33)27-17(6)24(32-28(18)27)11-23-16(5)15(4)22(31-23)10-21-14(3)13(2)20(30-21)9-19(12)29-25/h9-12,29-32H,7-8H2,1-6H3/b19-9-,22-10-,23-11-,25-18-/t12-/m0/s1.
What are the key properties of (1Z,9Z,13Z,19Z,21S)-11,12,16,17,21,26-hexamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one?
(1Z,9Z,13Z,19Z,21S)-11,12,16,17,21,26-hexamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one has a molecular weight of 438.58 g/mol, XLogP of 4.15, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,9Z,13Z,19Z,21S)-11,12,16,17,21,26-hexamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one is sourced from PubChem (CID 169488800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).