(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

C28H27FN2O4 — CID 89252461

IUPAC(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
SMILESC=CCN1C2C[C@]34c5c(C)ccc(O)c5O[C@H]3c3c(c5cc(F)cc6c5n3CC[C@@H]6O)C[C@@]4(O)[C@@H]21
InChIInChI=1S/C28H27FN2O4/c1-3-7-30-18-12-27-21-13(2)4-5-20(33)24(21)35-26(27)23-17(11-28(27,34)25(18)30)15-9-14(29)10-16-19(32)6-8-31(23)22(15)16/h3-5,9-10,18-19,25-26,32-34H,1,6-8,11-12H2,2H3/t18?,19-,25+,26-,27-,28+,30?/m0/s1
InChIKeyNOMZMQYELSHZMR-BDMADUOXSA-N
MW474.53 g/mol
LogP3.53
Rot. Bonds2

About (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

(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 (PubChem CID 89252461) has the molecular formula C28H27FN2O4 and a molecular weight of 474.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89252461
Molecular FormulaC28H27FN2O4
Molecular Weight474.53 g/mol
Exact Mass474.20
IUPAC Name(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
SMILESC=CCN1C2C[C@]34c5c(C)ccc(O)c5O[C@H]3c3c(c5cc(F)cc6c5n3CC[C@@H]6O)C[C@@]4(O)[C@@H]21
InChIInChI=1S/C28H27FN2O4/c1-3-7-30-18-12-27-21-13(2)4-5-20(33)24(21)35-26(27)23-17(11-28(27,34)25(18)30)15-9-14(29)10-16-19(32)6-8-31(23)22(15)16/h3-5,9-10,18-19,25-26,32-34H,1,6-8,11-12H2,2H3/t18?,19-,25+,26-,27-,28+,30?/m0/s1
InChIKeyNOMZMQYELSHZMR-BDMADUOXSA-N
XLogP3.53
TPSA77.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
2-[(1S,5R,6S,9R,10R)-4-(cyclopropylmethyl)-6,13-dihydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]-5-(iodomethyl)isoindole-1,3-dione
CID 89340230
2-[(1S,5R,6S,9R,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-6-fluoro-3H-isoindol-1-one
CID 89302677
(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,2S,13R,21R)-22-(cyclopropylmethyl)-9-methyl-11-[(3-methylphenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 11261114
(4R,4aS,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-one
CID 70966225
(1S,2S,13R,21R)-11-[(4-chlorophenyl)methyl]-22-prop-2-enyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 15537897
2-[(1S,5R,6S,9S,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 89302605
(4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one
CID 138706462
(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,7S,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 46782421

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1C2C[C@]34c5c(C)ccc(O)c5O[C@H]3c3c(c5cc(F)cc6c5n3CC[C@@H]6O)C[C@@]4(O)[C@@H]21.
What is the InChIKey of (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?
The InChIKey is NOMZMQYELSHZMR-BDMADUOXSA-N. The full InChI is InChI=1S/C28H27FN2O4/c1-3-7-30-18-12-27-21-13(2)4-5-20(33)24(21)35-26(27)23-17(11-28(27,34)25(18)30)15-9-14(29)10-16-19(32)6-8-31(23)22(15)16/h3-5,9-10,18-19,25-26,32-34H,1,6-8,11-12H2,2H3/t18?,19-,25+,26-,27-,28+,30?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.53 g/mol, XLogP of 3.53, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89252461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).