(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

C24H23N3O3 — CID 59930052

IUPAC(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
SMILESCNc1c2c(nc3ccccc13)C1Oc3c(O)ccc4c3[C@@]13CCN[C@@H](C4)C3(O)C2
InChIInChI=1S/C24H23N3O3/c1-25-19-13-4-2-3-5-15(13)27-20-14(19)11-24(29)17-10-12-6-7-16(28)21-18(12)23(24,8-9-26-17)22(20)30-21/h2-7,17,22,26,28-29H,8-11H2,1H3,(H,25,27)/t17-,22?,23-,24?/m0/s1
InChIKeyMWHGJYNWSLDQTD-RETAMVQOSA-N
MW401.47 g/mol
LogP2.56
Rot. Bonds1

About (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

(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 (PubChem CID 59930052) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59930052
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name(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
SMILESCNc1c2c(nc3ccccc13)C1Oc3c(O)ccc4c3[C@@]13CCN[C@@H](C4)C3(O)C2
InChIInChI=1S/C24H23N3O3/c1-25-19-13-4-2-3-5-15(13)27-20-14(19)11-24(29)17-10-12-6-7-16(28)21-18(12)23(24,8-9-26-17)22(20)30-21/h2-7,17,22,26,28-29H,8-11H2,1H3,(H,25,27)/t17-,22?,23-,24?/m0/s1
InChIKeyMWHGJYNWSLDQTD-RETAMVQOSA-N
XLogP2.56
TPSA86.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
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)-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
(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
(1S,22S)-17-methoxy-23-methyl-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)-octaen-2-ol
CID 59930029
(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
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
N-[(1S)-2-hydroxy-17-methoxy-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 136660945
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNc1c2c(nc3ccccc13)C1Oc3c(O)ccc4c3[C@@]13CCN[C@@H](C4)C3(O)C2.
What is the InChIKey of (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?
The InChIKey is MWHGJYNWSLDQTD-RETAMVQOSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-25-19-13-4-2-3-5-15(13)27-20-14(19)11-24(29)17-10-12-6-7-16(28)21-18(12)23(24,8-9-26-17)22(20)30-21/h2-7,17,22,26,28-29H,8-11H2,1H3,(H,25,27)/t17-,22?,23-,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 401.47 g/mol, XLogP of 2.56, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59930052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).