(2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-propan-2-yl-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

C34H39FN8O6S — CID 135094375

IUPAC(2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-propan-2-yl-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@@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/C34H39FN8O6S/c1-19(2)28-34-38-26(18-50-34)32(47)40-29(20(3)44)33(48)37-25(14-21-8-5-4-6-9-21)31(46)36-16-23-17-43(42-41-23)12-7-13-49-27-11-10-22(35)15-24(27)30(45)39-28/h4-6,8-11,15,17-20,25,28-29,44H,7,12-14,16H2,1-3H3,(H,36,46)(H,37,48)(H,39,45)(H,40,47)/t20-,25-,28+,29+/m1/s1
InChIKeyRXTWTEYNVPKZTD-BFYHCKCDSA-N
MW706.80 g/mol
LogP2.31
Rot. Bonds4

About (2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-propan-2-yl-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-propan-2-yl-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 135094375) has the molecular formula C34H39FN8O6S and a molecular weight of 706.80 g/mol. Its IUPAC name is (2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-propan-2-yl-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-propan-2-yl-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 CID135094375
Molecular FormulaC34H39FN8O6S
Molecular Weight706.80 g/mol
Exact Mass706.27
IUPAC Name(2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-propan-2-yl-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@@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/C34H39FN8O6S/c1-19(2)28-34-38-26(18-50-34)32(47)40-29(20(3)44)33(48)37-25(14-21-8-5-4-6-9-21)31(46)36-16-23-17-43(42-41-23)12-7-13-49-27-11-10-22(35)15-24(27)30(45)39-28/h4-6,8-11,15,17-20,25,28-29,44H,7,12-14,16H2,1-3H3,(H,36,46)(H,37,48)(H,39,45)(H,40,47)/t20-,25-,28+,29+/m1/s1
InChIKeyRXTWTEYNVPKZTD-BFYHCKCDSA-N
XLogP2.31
TPSA189.46 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.80
LogP ≤ 52.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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 135094375) is (2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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@@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-propan-2-yl-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 RXTWTEYNVPKZTD-BFYHCKCDSA-N. The full InChI is InChI=1S/C34H39FN8O6S/c1-19(2)28-34-38-26(18-50-34)32(47)40-29(20(3)44)33(48)37-25(14-21-8-5-4-6-9-21)31(46)36-16-23-17-43(42-41-23)12-7-13-49-27-11-10-22(35)15-24(27)30(45)39-28/h4-6,8-11,15,17-20,25,28-29,44H,7,12-14,16H2,1-3H3,(H,36,46)(H,37,48)(H,39,45)(H,40,47)/t20-,25-,28+,29+/m1/s1.
What are the key properties of (2S,22R,25S)-22-benzyl-7-fluoro-25-[(1R)-1-hydroxyethyl]-2-propan-2-yl-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-propan-2-yl-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 706.80 g/mol, XLogP of 2.31, 4 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-propan-2-yl-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 135094375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).