(1S,5S,17R,18S,23S,26R)-10-fluoro-20,20-dimethyl-25-oxa-7,14-diazaheptacyclo[15.6.2.15,16.01,19.02,16.06,15.08,13]hexacosa-6,8(13),9,11,14-pentaene-17,18,23,26-tetrol

C25H29FN2O5 — CID 71547427

IUPAC(1S,5S,17R,18S,23S,26R)-10-fluoro-20,20-dimethyl-25-oxa-7,14-diazaheptacyclo[15.6.2.15,16.01,19.02,16.06,15.08,13]hexacosa-6,8(13),9,11,14-pentaene-17,18,23,26-tetrol
SMILESCC1(C)CC[C@H](O)[C@]23CO[C@@](O)([C@@H](O)C12)C12c4nc5ccc(F)cc5nc4[C@H](CCC13)[C@H]2O
InChIInChI=1S/C25H29FN2O5/c1-22(2)8-7-16(29)23-10-33-25(32,21(31)18(22)23)24-15(23)6-4-12(20(24)30)17-19(24)28-13-5-3-11(26)9-14(13)27-17/h3,5,9,12,15-16,18,20-21,29-32H,4,6-8,10H2,1-2H3/t12-,15?,16-,18?,20+,21-,23+,24?,25-/m0/s1
InChIKeySIYZQDZFBJLUEK-JGFORFBZSA-N
MW456.51 g/mol
LogP1.75
Rot. Bonds

About (1S,5S,17R,18S,23S,26R)-10-fluoro-20,20-dimethyl-25-oxa-7,14-diazaheptacyclo[15.6.2.15,16.01,19.02,16.06,15.08,13]hexacosa-6,8(13),9,11,14-pentaene-17,18,23,26-tetrol

(1S,5S,17R,18S,23S,26R)-10-fluoro-20,20-dimethyl-25-oxa-7,14-diazaheptacyclo[15.6.2.15,16.01,19.02,16.06,15.08,13]hexacosa-6,8(13),9,11,14-pentaene-17,18,23,26-tetrol (PubChem CID 71547427) has the molecular formula C25H29FN2O5 and a molecular weight of 456.51 g/mol. Its IUPAC name is (1S,5S,17R,18S,23S,26R)-10-fluoro-20,20-dimethyl-25-oxa-7,14-diazaheptacyclo[15.6.2.15,16.01,19.02,16.06,15.08,13]hexacosa-6,8(13),9,11,14-pentaene-17,18,23,26-tetrol.

Molecular Properties

Compound Name(1S,5S,17R,18S,23S,26R)-10-fluoro-20,20-dimethyl-25-oxa-7,14-diazaheptacyclo[15.6.2.15,16.01,19.02,16.06,15.08,13]hexacosa-6,8(13),9,11,14-pentaene-17,18,23,26-tetrol
PubChem CID71547427
Molecular FormulaC25H29FN2O5
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name(1S,5S,17R,18S,23S,26R)-10-fluoro-20,20-dimethyl-25-oxa-7,14-diazaheptacyclo[15.6.2.15,16.01,19.02,16.06,15.08,13]hexacosa-6,8(13),9,11,14-pentaene-17,18,23,26-tetrol
SMILESCC1(C)CC[C@H](O)[C@]23CO[C@@](O)([C@@H](O)C12)C12c4nc5ccc(F)cc5nc4[C@H](CCC13)[C@H]2O
InChIInChI=1S/C25H29FN2O5/c1-22(2)8-7-16(29)23-10-33-25(32,21(31)18(22)23)24-15(23)6-4-12(20(24)30)17-19(24)28-13-5-3-11(26)9-14(13)27-17/h3,5,9,12,15-16,18,20-21,29-32H,4,6-8,10H2,1-2H3/t12-,15?,16-,18?,20+,21-,23+,24?,25-/m0/s1
InChIKeySIYZQDZFBJLUEK-JGFORFBZSA-N
XLogP1.75
TPSA115.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S,5S,17R,18S,23S,26R)-10-fluoro-20,20-dimethyl-25-oxa-7,14-diazaheptacyclo[15.6.2.15,16.01,19.02,16.06,15.08,13]hexacosa-6,8(13),9,11,14-pentaene-17,18,23,26-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,17R,18S,23S,26R)-10-fluoro-20,20-dimethyl-25-oxa-7,14-diazaheptacyclo[15.6.2.15,16.01,19.02,16.06,15.08,13]hexacosa-6,8(13),9,11,14-pentaene-17,18,23,26-tetrol?
The IUPAC name of (1S,5S,17R,18S,23S,26R)-10-fluoro-20,20-dimethyl-25-oxa-7,14-diazaheptacyclo[15.6.2.15,16.01,19.02,16.06,15.08,13]hexacosa-6,8(13),9,11,14-pentaene-17,18,23,26-tetrol (CID 71547427) is (1S,5S,17R,18S,23S,26R)-10-fluoro-20,20-dimethyl-25-oxa-7,14-diazaheptacyclo[15.6.2.15,16.01,19.02,16.06,15.08,13]hexacosa-6,8(13),9,11,14-pentaene-17,18,23,26-tetrol.
What is the SMILES notation for (1S,5S,17R,18S,23S,26R)-10-fluoro-20,20-dimethyl-25-oxa-7,14-diazaheptacyclo[15.6.2.15,16.01,19.02,16.06,15.08,13]hexacosa-6,8(13),9,11,14-pentaene-17,18,23,26-tetrol?
The canonical SMILES for (1S,5S,17R,18S,23S,26R)-10-fluoro-20,20-dimethyl-25-oxa-7,14-diazaheptacyclo[15.6.2.15,16.01,19.02,16.06,15.08,13]hexacosa-6,8(13),9,11,14-pentaene-17,18,23,26-tetrol is CC1(C)CC[C@H](O)[C@]23CO[C@@](O)([C@@H](O)C12)C12c4nc5ccc(F)cc5nc4[C@H](CCC13)[C@H]2O.
What is the InChIKey of (1S,5S,17R,18S,23S,26R)-10-fluoro-20,20-dimethyl-25-oxa-7,14-diazaheptacyclo[15.6.2.15,16.01,19.02,16.06,15.08,13]hexacosa-6,8(13),9,11,14-pentaene-17,18,23,26-tetrol?
The InChIKey is SIYZQDZFBJLUEK-JGFORFBZSA-N. The full InChI is InChI=1S/C25H29FN2O5/c1-22(2)8-7-16(29)23-10-33-25(32,21(31)18(22)23)24-15(23)6-4-12(20(24)30)17-19(24)28-13-5-3-11(26)9-14(13)27-17/h3,5,9,12,15-16,18,20-21,29-32H,4,6-8,10H2,1-2H3/t12-,15?,16-,18?,20+,21-,23+,24?,25-/m0/s1.
What are the key properties of (1S,5S,17R,18S,23S,26R)-10-fluoro-20,20-dimethyl-25-oxa-7,14-diazaheptacyclo[15.6.2.15,16.01,19.02,16.06,15.08,13]hexacosa-6,8(13),9,11,14-pentaene-17,18,23,26-tetrol?
(1S,5S,17R,18S,23S,26R)-10-fluoro-20,20-dimethyl-25-oxa-7,14-diazaheptacyclo[15.6.2.15,16.01,19.02,16.06,15.08,13]hexacosa-6,8(13),9,11,14-pentaene-17,18,23,26-tetrol has a molecular weight of 456.51 g/mol, XLogP of 1.75, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,17R,18S,23S,26R)-10-fluoro-20,20-dimethyl-25-oxa-7,14-diazaheptacyclo[15.6.2.15,16.01,19.02,16.06,15.08,13]hexacosa-6,8(13),9,11,14-pentaene-17,18,23,26-tetrol is sourced from PubChem (CID 71547427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).