(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

C50H46F2N4O8 — CID 159081255

IUPAC(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
SMILESOc1ccc2c3c1O[C@H]1c4c(c5cc(F)cc6c5n4CC[C@@H]6O)C[C@@]4(O)[C@@H](C2)NCC[C@]314.Oc1ccc2c3c1O[C@H]1c4c(c5cc(F)cc6c5n4CC[C@H]6O)C[C@@]4(O)[C@@H](C2)NCC[C@]314
InChIInChI=1S/2C25H23FN2O4/c2*26-12-8-13-15-10-25(31)18-7-11-1-2-17(30)22-19(11)24(25,4-5-27-18)23(32-22)21(15)28-6-3-16(29)14(9-12)20(13)28/h2*1-2,8-9,16,18,23,27,29-31H,3-7,10H2/t16-,18+,23-,24-,25+;16-,18-,23+,24+,25-/m01/s1
InChIKeyKAWPZSAYSSWZDL-GLLLIHRVSA-N
MW868.93 g/mol
LogP5.00
Rot. Bonds

About (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

(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 (PubChem CID 159081255) has the molecular formula C50H46F2N4O8 and a molecular weight of 868.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159081255
Molecular FormulaC50H46F2N4O8
Molecular Weight868.93 g/mol
Exact Mass868.33
IUPAC Name(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
SMILESOc1ccc2c3c1O[C@H]1c4c(c5cc(F)cc6c5n4CC[C@@H]6O)C[C@@]4(O)[C@@H](C2)NCC[C@]314.Oc1ccc2c3c1O[C@H]1c4c(c5cc(F)cc6c5n4CC[C@H]6O)C[C@@]4(O)[C@@H](C2)NCC[C@]314
InChIInChI=1S/2C25H23FN2O4/c2*26-12-8-13-15-10-25(31)18-7-11-1-2-17(30)22-19(11)24(25,4-5-27-18)23(32-22)21(15)28-6-3-16(29)14(9-12)20(13)28/h2*1-2,8-9,16,18,23,27,29-31H,3-7,10H2/t16-,18+,23-,24-,25+;16-,18-,23+,24+,25-/m01/s1
InChIKeyKAWPZSAYSSWZDL-GLLLIHRVSA-N
XLogP5.00
TPSA173.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.93
LogP ≤ 55.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

(3R,11S,15R,16S,24S)-21-fluoro-9-methyl-14-prop-2-enyl-4-oxa-1,14-diazaoctacyclo[17.7.1.02,18.03,11.05,10.011,16.013,15.023,27]heptacosa-2(18),5,7,9,19(27),20,22-heptaene-6,16,24-triol
CID 89252461
(1S,2S,10S,15R,23R)-24-(2-phenylethyl)-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 90957220
(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
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
(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
(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
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,2S,14R,22R)-23-(cyclopropylmethyl)-15-oxa-12,23-diazaoctacyclo[14.9.1.15,9.01,14.02,22.04,13.020,26.012,27]heptacosa-4(13),5,7,9(27),16,18,20(26)-heptaene-2,17-diol
CID 24949532
(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
(3R,15R,16S)-14-(cyclopropylmethyl)-4-oxa-1,14-diazanonacyclo[20.6.2.19,15.02,18.03,11.05,10.011,16.019,29.026,30]hentriaconta-2(18),5,7,9,19(29),20,22(30),23,25-nonaene-6,16-diol
CID 130292073
(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;(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 158092708

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Oc1ccc2c3c1O[C@H]1c4c(c5cc(F)cc6c5n4CC[C@@H]6O)C[C@@]4(O)[C@@H](C2)NCC[C@]314.Oc1ccc2c3c1O[C@H]1c4c(c5cc(F)cc6c5n4CC[C@H]6O)C[C@@]4(O)[C@@H](C2)NCC[C@]314.
What is the InChIKey of (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?
The InChIKey is KAWPZSAYSSWZDL-GLLLIHRVSA-N. The full InChI is InChI=1S/2C25H23FN2O4/c2*26-12-8-13-15-10-25(31)18-7-11-1-2-17(30)22-19(11)24(25,4-5-27-18)23(32-22)21(15)28-6-3-16(29)14(9-12)20(13)28/h2*1-2,8-9,16,18,23,27,29-31H,3-7,10H2/t16-,18+,23-,24-,25+;16-,18-,23+,24+,25-/m01/s1.
What are the key properties of (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?
(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 has a molecular weight of 868.93 g/mol, XLogP of 5.00, 0 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159081255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).