(13R,16S,19S,22S)-22-benzyl-8-fluoro-19-[(1R)-1-hydroxyethyl]-16-methyl-13-propan-2-yl-4-oxa-1,12,15,18,21,24,27,28-octazatricyclo[24.2.1.05,10]nonacosa-5(10),6,8,26(29),27-pentaene-11,14,17,20,23-pentone

C33H41FN8O7 — CID 131916171

IUPAC(13R,16S,19S,22S)-22-benzyl-8-fluoro-19-[(1R)-1-hydroxyethyl]-16-methyl-13-propan-2-yl-4-oxa-1,12,15,18,21,24,27,28-octazatricyclo[24.2.1.05,10]nonacosa-5(10),6,8,26(29),27-pentaene-11,14,17,20,23-pentone
SMILESCC(C)[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C33H41FN8O7/c1-18(2)27-32(47)36-19(3)29(44)39-28(20(4)43)33(48)37-25(14-21-8-6-5-7-9-21)31(46)35-16-23-17-42(41-40-23)12-13-49-26-11-10-22(34)15-24(26)30(45)38-27/h5-11,15,17-20,25,27-28,43H,12-14,16H2,1-4H3,(H,35,46)(H,36,47)(H,37,48)(H,38,45)(H,39,44)/t19-,20+,25-,27+,28-/m0/s1
InChIKeyMGIZJVCJAMLONW-ZYVJOBHCSA-N
MW680.74 g/mol
LogP-0.02
Rot. Bonds4

About (13R,16S,19S,22S)-22-benzyl-8-fluoro-19-[(1R)-1-hydroxyethyl]-16-methyl-13-propan-2-yl-4-oxa-1,12,15,18,21,24,27,28-octazatricyclo[24.2.1.05,10]nonacosa-5(10),6,8,26(29),27-pentaene-11,14,17,20,23-pentone

(13R,16S,19S,22S)-22-benzyl-8-fluoro-19-[(1R)-1-hydroxyethyl]-16-methyl-13-propan-2-yl-4-oxa-1,12,15,18,21,24,27,28-octazatricyclo[24.2.1.05,10]nonacosa-5(10),6,8,26(29),27-pentaene-11,14,17,20,23-pentone (PubChem CID 131916171) has the molecular formula C33H41FN8O7 and a molecular weight of 680.74 g/mol. Its IUPAC name is (13R,16S,19S,22S)-22-benzyl-8-fluoro-19-[(1R)-1-hydroxyethyl]-16-methyl-13-propan-2-yl-4-oxa-1,12,15,18,21,24,27,28-octazatricyclo[24.2.1.05,10]nonacosa-5(10),6,8,26(29),27-pentaene-11,14,17,20,23-pentone.

Molecular Properties

Compound Name(13R,16S,19S,22S)-22-benzyl-8-fluoro-19-[(1R)-1-hydroxyethyl]-16-methyl-13-propan-2-yl-4-oxa-1,12,15,18,21,24,27,28-octazatricyclo[24.2.1.05,10]nonacosa-5(10),6,8,26(29),27-pentaene-11,14,17,20,23-pentone
PubChem CID131916171
Molecular FormulaC33H41FN8O7
Molecular Weight680.74 g/mol
Exact Mass680.31
IUPAC Name(13R,16S,19S,22S)-22-benzyl-8-fluoro-19-[(1R)-1-hydroxyethyl]-16-methyl-13-propan-2-yl-4-oxa-1,12,15,18,21,24,27,28-octazatricyclo[24.2.1.05,10]nonacosa-5(10),6,8,26(29),27-pentaene-11,14,17,20,23-pentone
SMILESCC(C)[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C33H41FN8O7/c1-18(2)27-32(47)36-19(3)29(44)39-28(20(4)43)33(48)37-25(14-21-8-6-5-7-9-21)31(46)35-16-23-17-42(41-40-23)12-13-49-26-11-10-22(34)15-24(26)30(45)38-27/h5-11,15,17-20,25,27-28,43H,12-14,16H2,1-4H3,(H,35,46)(H,36,47)(H,37,48)(H,38,45)(H,39,44)/t19-,20+,25-,27+,28-/m0/s1
InChIKeyMGIZJVCJAMLONW-ZYVJOBHCSA-N
XLogP-0.02
TPSA205.67 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.74
LogP ≤ 5-0.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (13R,16S,19S,22S)-22-benzyl-8-fluoro-19-[(1R)-1-hydroxyethyl]-16-methyl-13-propan-2-yl-4-oxa-1,12,15,18,21,24,27,28-octazatricyclo[24.2.1.05,10]nonacosa-5(10),6,8,26(29),27-pentaene-11,14,17,20,23-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R,16S,19S,22S)-22-benzyl-8-fluoro-19-[(1R)-1-hydroxyethyl]-16-methyl-13-propan-2-yl-4-oxa-1,12,15,18,21,24,27,28-octazatricyclo[24.2.1.05,10]nonacosa-5(10),6,8,26(29),27-pentaene-11,14,17,20,23-pentone?
The IUPAC name of (13R,16S,19S,22S)-22-benzyl-8-fluoro-19-[(1R)-1-hydroxyethyl]-16-methyl-13-propan-2-yl-4-oxa-1,12,15,18,21,24,27,28-octazatricyclo[24.2.1.05,10]nonacosa-5(10),6,8,26(29),27-pentaene-11,14,17,20,23-pentone (CID 131916171) is (13R,16S,19S,22S)-22-benzyl-8-fluoro-19-[(1R)-1-hydroxyethyl]-16-methyl-13-propan-2-yl-4-oxa-1,12,15,18,21,24,27,28-octazatricyclo[24.2.1.05,10]nonacosa-5(10),6,8,26(29),27-pentaene-11,14,17,20,23-pentone.
What is the SMILES notation for (13R,16S,19S,22S)-22-benzyl-8-fluoro-19-[(1R)-1-hydroxyethyl]-16-methyl-13-propan-2-yl-4-oxa-1,12,15,18,21,24,27,28-octazatricyclo[24.2.1.05,10]nonacosa-5(10),6,8,26(29),27-pentaene-11,14,17,20,23-pentone?
The canonical SMILES for (13R,16S,19S,22S)-22-benzyl-8-fluoro-19-[(1R)-1-hydroxyethyl]-16-methyl-13-propan-2-yl-4-oxa-1,12,15,18,21,24,27,28-octazatricyclo[24.2.1.05,10]nonacosa-5(10),6,8,26(29),27-pentaene-11,14,17,20,23-pentone is CC(C)[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (13R,16S,19S,22S)-22-benzyl-8-fluoro-19-[(1R)-1-hydroxyethyl]-16-methyl-13-propan-2-yl-4-oxa-1,12,15,18,21,24,27,28-octazatricyclo[24.2.1.05,10]nonacosa-5(10),6,8,26(29),27-pentaene-11,14,17,20,23-pentone?
The InChIKey is MGIZJVCJAMLONW-ZYVJOBHCSA-N. The full InChI is InChI=1S/C33H41FN8O7/c1-18(2)27-32(47)36-19(3)29(44)39-28(20(4)43)33(48)37-25(14-21-8-6-5-7-9-21)31(46)35-16-23-17-42(41-40-23)12-13-49-26-11-10-22(34)15-24(26)30(45)38-27/h5-11,15,17-20,25,27-28,43H,12-14,16H2,1-4H3,(H,35,46)(H,36,47)(H,37,48)(H,38,45)(H,39,44)/t19-,20+,25-,27+,28-/m0/s1.
What are the key properties of (13R,16S,19S,22S)-22-benzyl-8-fluoro-19-[(1R)-1-hydroxyethyl]-16-methyl-13-propan-2-yl-4-oxa-1,12,15,18,21,24,27,28-octazatricyclo[24.2.1.05,10]nonacosa-5(10),6,8,26(29),27-pentaene-11,14,17,20,23-pentone?
(13R,16S,19S,22S)-22-benzyl-8-fluoro-19-[(1R)-1-hydroxyethyl]-16-methyl-13-propan-2-yl-4-oxa-1,12,15,18,21,24,27,28-octazatricyclo[24.2.1.05,10]nonacosa-5(10),6,8,26(29),27-pentaene-11,14,17,20,23-pentone has a molecular weight of 680.74 g/mol, XLogP of -0.02, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,16S,19S,22S)-22-benzyl-8-fluoro-19-[(1R)-1-hydroxyethyl]-16-methyl-13-propan-2-yl-4-oxa-1,12,15,18,21,24,27,28-octazatricyclo[24.2.1.05,10]nonacosa-5(10),6,8,26(29),27-pentaene-11,14,17,20,23-pentone is sourced from PubChem (CID 131916171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).