(1S)-2,17-dihydroxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-5-carboxylic acid

C24H20N2O5 — CID 136610121

IUPAC(1S)-2,17-dihydroxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-5-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccccc13)C1Oc3c(O)ccc4c3[C@@]13CCNC(C4)C3(O)C2
InChIInChI=1S/C24H20N2O5/c27-15-6-5-11-9-16-24(30)10-13-17(22(28)29)12-3-1-2-4-14(12)26-19(13)21-23(24,7-8-25-16)18(11)20(15)31-21/h1-6,16,21,25,27,30H,7-10H2,(H,28,29)/t16?,21?,23-,24?/m0/s1
InChIKeyFOWVLLYJZJDFGE-XZDNSCGYSA-N
MW416.43 g/mol
LogP2.22
Rot. Bonds1

About (1S)-2,17-dihydroxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-5-carboxylic acid

(1S)-2,17-dihydroxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-5-carboxylic acid (PubChem CID 136610121) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is (1S)-2,17-dihydroxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-2,17-dihydroxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-5-carboxylic acid
PubChem CID136610121
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name(1S)-2,17-dihydroxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-5-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccccc13)C1Oc3c(O)ccc4c3[C@@]13CCNC(C4)C3(O)C2
InChIInChI=1S/C24H20N2O5/c27-15-6-5-11-9-16-24(30)10-13-17(22(28)29)12-3-1-2-4-14(12)26-19(13)21-23(24,7-8-25-16)18(11)20(15)31-21/h1-6,16,21,25,27,30H,7-10H2,(H,28,29)/t16?,21?,23-,24?/m0/s1
InChIKeyFOWVLLYJZJDFGE-XZDNSCGYSA-N
XLogP2.22
TPSA111.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S)-2,17-dihydroxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-5-carboxylic acid with MolForge

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Related Compounds

ethane;(1S,2S,14R,22R)-5-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol
CID 90782358
(1S,22S)-5-(methylamino)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol
CID 59930052
(1S,22R)-5-(methylamino)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol
CID 91248886
(1S,22S)-23-(cyclopropylmethyl)-2,17-dihydroxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-5-carboxylic acid
CID 59930024
(1S,22R)-5,17-dimethoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol;ethane
CID 91381136
(1S,22R)-17-methoxy-5-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol
CID 91423053
N-[(1S)-2,17-dihydroxy-23-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-5-yl]acetamide
CID 136601302
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5497189
10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol
CID 57121238
(1S,2S,15R,23S)-2,18-dihydroxy-6,24-dimethyl-16-oxa-6,13,24-triazaoctacyclo[15.9.1.15,8.01,15.02,23.04,14.021,27.012,28]octacosa-4,8(28),9,11,13,17,19,21(27)-octaen-7-one
CID 59930015
(1S,2S,10S,15R,23R)-7-fluoro-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5(28),6,8,17,19,21(27)-heptaene-2,10,18-triol;(1S,2S,10R,15R,23R)-7-fluoro-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5(28),6,8,17,19,21(27)-heptaene-2,10,18-triol
CID 159081255
1-[(1S,22R)-5-amino-2-hydroxy-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-23-yl]ethanone
CID 91266347

Frequently Asked Questions

What is the IUPAC name of (1S)-2,17-dihydroxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-5-carboxylic acid?
The IUPAC name of (1S)-2,17-dihydroxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-5-carboxylic acid (CID 136610121) is (1S)-2,17-dihydroxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-5-carboxylic acid.
What is the SMILES notation for (1S)-2,17-dihydroxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-5-carboxylic acid?
The canonical SMILES for (1S)-2,17-dihydroxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-5-carboxylic acid is O=C(O)c1c2c(nc3ccccc13)C1Oc3c(O)ccc4c3[C@@]13CCNC(C4)C3(O)C2.
What is the InChIKey of (1S)-2,17-dihydroxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-5-carboxylic acid?
The InChIKey is FOWVLLYJZJDFGE-XZDNSCGYSA-N. The full InChI is InChI=1S/C24H20N2O5/c27-15-6-5-11-9-16-24(30)10-13-17(22(28)29)12-3-1-2-4-14(12)26-19(13)21-23(24,7-8-25-16)18(11)20(15)31-21/h1-6,16,21,25,27,30H,7-10H2,(H,28,29)/t16?,21?,23-,24?/m0/s1.
What are the key properties of (1S)-2,17-dihydroxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-5-carboxylic acid?
(1S)-2,17-dihydroxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-5-carboxylic acid has a molecular weight of 416.43 g/mol, XLogP of 2.22, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,17-dihydroxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-5-carboxylic acid is sourced from PubChem (CID 136610121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).