(2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-11-oxa-30-thia-3,15,16,17,20,23,26,31-octazatetracyclo[26.2.1.115,18.05,10]dotriaconta-1(31),5(10),6,8,16,18(32),28-heptaene-4,21,24,27-tetrone

C35H41FN8O6S — CID 135117722

IUPAC(2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-11-oxa-30-thia-3,15,16,17,20,23,26,31-octazatetracyclo[26.2.1.115,18.05,10]dotriaconta-1(31),5(10),6,8,16,18(32),28-heptaene-4,21,24,27-tetrone
SMILESCC(C)C[C@@H]1NC(=O)c2cc(F)ccc2OCCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc1n2
InChIInChI=1S/C35H41FN8O6S/c1-20(2)14-27-35-40-28(19-51-35)33(48)41-30(21(3)45)34(49)38-26(15-22-8-5-4-6-9-22)32(47)37-17-24-18-44(43-42-24)12-7-13-50-29-11-10-23(36)16-25(29)31(46)39-27/h4-6,8-11,16,18-21,26-27,30,45H,7,12-15,17H2,1-3H3,(H,37,47)(H,38,49)(H,39,46)(H,41,48)/t21-,26-,27+,30+/m1/s1
InChIKeyILLKSBPRQYYILE-XCVXUIKGSA-N
MW720.83 g/mol
LogP2.70
Rot. Bonds5

About (2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-11-oxa-30-thia-3,15,16,17,20,23,26,31-octazatetracyclo[26.2.1.115,18.05,10]dotriaconta-1(31),5(10),6,8,16,18(32),28-heptaene-4,21,24,27-tetrone

(2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-11-oxa-30-thia-3,15,16,17,20,23,26,31-octazatetracyclo[26.2.1.115,18.05,10]dotriaconta-1(31),5(10),6,8,16,18(32),28-heptaene-4,21,24,27-tetrone (PubChem CID 135117722) has the molecular formula C35H41FN8O6S and a molecular weight of 720.83 g/mol. Its IUPAC name is (2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-11-oxa-30-thia-3,15,16,17,20,23,26,31-octazatetracyclo[26.2.1.115,18.05,10]dotriaconta-1(31),5(10),6,8,16,18(32),28-heptaene-4,21,24,27-tetrone.

Molecular Properties

Compound Name(2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-11-oxa-30-thia-3,15,16,17,20,23,26,31-octazatetracyclo[26.2.1.115,18.05,10]dotriaconta-1(31),5(10),6,8,16,18(32),28-heptaene-4,21,24,27-tetrone
PubChem CID135117722
Molecular FormulaC35H41FN8O6S
Molecular Weight720.83 g/mol
Exact Mass720.29
IUPAC Name(2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-11-oxa-30-thia-3,15,16,17,20,23,26,31-octazatetracyclo[26.2.1.115,18.05,10]dotriaconta-1(31),5(10),6,8,16,18(32),28-heptaene-4,21,24,27-tetrone
SMILESCC(C)C[C@@H]1NC(=O)c2cc(F)ccc2OCCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc1n2
InChIInChI=1S/C35H41FN8O6S/c1-20(2)14-27-35-40-28(19-51-35)33(48)41-30(21(3)45)34(49)38-26(15-22-8-5-4-6-9-22)32(47)37-17-24-18-44(43-42-24)12-7-13-50-29-11-10-23(36)16-25(29)31(46)39-27/h4-6,8-11,16,18-21,26-27,30,45H,7,12-15,17H2,1-3H3,(H,37,47)(H,38,49)(H,39,46)(H,41,48)/t21-,26-,27+,30+/m1/s1
InChIKeyILLKSBPRQYYILE-XCVXUIKGSA-N
XLogP2.70
TPSA189.46 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.83
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-11-oxa-30-thia-3,15,16,17,20,23,26,31-octazatetracyclo[26.2.1.115,18.05,10]dotriaconta-1(31),5(10),6,8,16,18(32),28-heptaene-4,21,24,27-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-11-oxa-30-thia-3,15,16,17,20,23,26,31-octazatetracyclo[26.2.1.115,18.05,10]dotriaconta-1(31),5(10),6,8,16,18(32),28-heptaene-4,21,24,27-tetrone?
The IUPAC name of (2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-11-oxa-30-thia-3,15,16,17,20,23,26,31-octazatetracyclo[26.2.1.115,18.05,10]dotriaconta-1(31),5(10),6,8,16,18(32),28-heptaene-4,21,24,27-tetrone (CID 135117722) is (2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-11-oxa-30-thia-3,15,16,17,20,23,26,31-octazatetracyclo[26.2.1.115,18.05,10]dotriaconta-1(31),5(10),6,8,16,18(32),28-heptaene-4,21,24,27-tetrone.
What is the SMILES notation for (2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-11-oxa-30-thia-3,15,16,17,20,23,26,31-octazatetracyclo[26.2.1.115,18.05,10]dotriaconta-1(31),5(10),6,8,16,18(32),28-heptaene-4,21,24,27-tetrone?
The canonical SMILES for (2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-11-oxa-30-thia-3,15,16,17,20,23,26,31-octazatetracyclo[26.2.1.115,18.05,10]dotriaconta-1(31),5(10),6,8,16,18(32),28-heptaene-4,21,24,27-tetrone is CC(C)C[C@@H]1NC(=O)c2cc(F)ccc2OCCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc1n2.
What is the InChIKey of (2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-11-oxa-30-thia-3,15,16,17,20,23,26,31-octazatetracyclo[26.2.1.115,18.05,10]dotriaconta-1(31),5(10),6,8,16,18(32),28-heptaene-4,21,24,27-tetrone?
The InChIKey is ILLKSBPRQYYILE-XCVXUIKGSA-N. The full InChI is InChI=1S/C35H41FN8O6S/c1-20(2)14-27-35-40-28(19-51-35)33(48)41-30(21(3)45)34(49)38-26(15-22-8-5-4-6-9-22)32(47)37-17-24-18-44(43-42-24)12-7-13-50-29-11-10-23(36)16-25(29)31(46)39-27/h4-6,8-11,16,18-21,26-27,30,45H,7,12-15,17H2,1-3H3,(H,37,47)(H,38,49)(H,39,46)(H,41,48)/t21-,26-,27+,30+/m1/s1.
What are the key properties of (2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-11-oxa-30-thia-3,15,16,17,20,23,26,31-octazatetracyclo[26.2.1.115,18.05,10]dotriaconta-1(31),5(10),6,8,16,18(32),28-heptaene-4,21,24,27-tetrone?
(2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-11-oxa-30-thia-3,15,16,17,20,23,26,31-octazatetracyclo[26.2.1.115,18.05,10]dotriaconta-1(31),5(10),6,8,16,18(32),28-heptaene-4,21,24,27-tetrone has a molecular weight of 720.83 g/mol, XLogP of 2.70, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-11-oxa-30-thia-3,15,16,17,20,23,26,31-octazatetracyclo[26.2.1.115,18.05,10]dotriaconta-1(31),5(10),6,8,16,18(32),28-heptaene-4,21,24,27-tetrone is sourced from PubChem (CID 135117722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).