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

C26H28N2O3 — CID 90782358

IUPACethane;(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
SMILESCC.Cc1c2c(nc3ccccc13)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN[C@H](C4)[C@]3(O)C2
InChIInChI=1S/C24H22N2O3.C2H6/c1-12-14-4-2-3-5-16(14)26-20-15(12)11-24(28)18-10-13-6-7-17(27)21-19(13)23(24,8-9-25-18)22(20)29-21;1-2/h2-7,18,22,25,27-28H,8-11H2,1H3;1-2H3/t18-,22+,23+,24-;/m1./s1
InChIKeyPCFNIVAUOBFJFG-IIKZURRYSA-N
MW416.52 g/mol
LogP3.85
Rot. Bonds

About 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

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 (PubChem CID 90782358) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;(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
PubChem CID90782358
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Nameethane;(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
SMILESCC.Cc1c2c(nc3ccccc13)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN[C@H](C4)[C@]3(O)C2
InChIInChI=1S/C24H22N2O3.C2H6/c1-12-14-4-2-3-5-16(14)26-20-15(12)11-24(28)18-10-13-6-7-17(27)21-19(13)23(24,8-9-25-18)22(20)29-21;1-2/h2-7,18,22,25,27-28H,8-11H2,1H3;1-2H3/t18-,22+,23+,24-;/m1./s1
InChIKeyPCFNIVAUOBFJFG-IIKZURRYSA-N
XLogP3.85
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(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
(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)-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
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
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,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
(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
(4R,12bS)-6-(cyclopropylmethyl)-7-methylidene-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 67702475
(1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-8-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol
CID 90804697

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.Cc1c2c(nc3ccccc13)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN[C@H](C4)[C@]3(O)C2.
What is the InChIKey of 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?
The InChIKey is PCFNIVAUOBFJFG-IIKZURRYSA-N. The full InChI is InChI=1S/C24H22N2O3.C2H6/c1-12-14-4-2-3-5-16(14)26-20-15(12)11-24(28)18-10-13-6-7-17(27)21-19(13)23(24,8-9-25-18)22(20)29-21;1-2/h2-7,18,22,25,27-28H,8-11H2,1H3;1-2H3/t18-,22+,23+,24-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 416.52 g/mol, XLogP of 3.85, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90782358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).