(16S,19R)-19-benzyl-8-fluoro-16-[(1R)-1-hydroxyethyl]spiro[4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-13,1'-cyclopentane]-11,14,17,20-tetrone

C31H36FN7O6 — CID 135092112

IUPAC(16S,19R)-19-benzyl-8-fluoro-16-[(1R)-1-hydroxyethyl]spiro[4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-13,1'-cyclopentane]-11,14,17,20-tetrone
SMILESC[C@@H](O)[C@@H]1NC(=O)C2(CCCC2)NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C31H36FN7O6/c1-19(40)26-29(43)34-24(15-20-7-3-2-4-8-20)28(42)33-17-22-18-39(38-37-22)13-14-45-25-10-9-21(32)16-23(25)27(41)36-31(30(44)35-26)11-5-6-12-31/h2-4,7-10,16,18-19,24,26,40H,5-6,11-15,17H2,1H3,(H,33,42)(H,34,43)(H,35,44)(H,36,41)/t19-,24-,26+/m1/s1
InChIKeyIVDLHHKMIICKMS-OXTYCOSGSA-N
MW621.67 g/mol
LogP0.76
Rot. Bonds3

About (16S,19R)-19-benzyl-8-fluoro-16-[(1R)-1-hydroxyethyl]spiro[4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-13,1'-cyclopentane]-11,14,17,20-tetrone

(16S,19R)-19-benzyl-8-fluoro-16-[(1R)-1-hydroxyethyl]spiro[4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-13,1'-cyclopentane]-11,14,17,20-tetrone (PubChem CID 135092112) has the molecular formula C31H36FN7O6 and a molecular weight of 621.67 g/mol. Its IUPAC name is (16S,19R)-19-benzyl-8-fluoro-16-[(1R)-1-hydroxyethyl]spiro[4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-13,1'-cyclopentane]-11,14,17,20-tetrone.

Molecular Properties

Compound Name(16S,19R)-19-benzyl-8-fluoro-16-[(1R)-1-hydroxyethyl]spiro[4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-13,1'-cyclopentane]-11,14,17,20-tetrone
PubChem CID135092112
Molecular FormulaC31H36FN7O6
Molecular Weight621.67 g/mol
Exact Mass621.27
IUPAC Name(16S,19R)-19-benzyl-8-fluoro-16-[(1R)-1-hydroxyethyl]spiro[4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-13,1'-cyclopentane]-11,14,17,20-tetrone
SMILESC[C@@H](O)[C@@H]1NC(=O)C2(CCCC2)NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C31H36FN7O6/c1-19(40)26-29(43)34-24(15-20-7-3-2-4-8-20)28(42)33-17-22-18-39(38-37-22)13-14-45-25-10-9-21(32)16-23(25)27(41)36-31(30(44)35-26)11-5-6-12-31/h2-4,7-10,16,18-19,24,26,40H,5-6,11-15,17H2,1H3,(H,33,42)(H,34,43)(H,35,44)(H,36,41)/t19-,24-,26+/m1/s1
InChIKeyIVDLHHKMIICKMS-OXTYCOSGSA-N
XLogP0.76
TPSA176.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.67
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (16S,19R)-19-benzyl-8-fluoro-16-[(1R)-1-hydroxyethyl]spiro[4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-13,1'-cyclopentane]-11,14,17,20-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S,19R)-19-benzyl-8-fluoro-16-[(1R)-1-hydroxyethyl]spiro[4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-13,1'-cyclopentane]-11,14,17,20-tetrone?
The IUPAC name of (16S,19R)-19-benzyl-8-fluoro-16-[(1R)-1-hydroxyethyl]spiro[4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-13,1'-cyclopentane]-11,14,17,20-tetrone (CID 135092112) is (16S,19R)-19-benzyl-8-fluoro-16-[(1R)-1-hydroxyethyl]spiro[4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-13,1'-cyclopentane]-11,14,17,20-tetrone.
What is the SMILES notation for (16S,19R)-19-benzyl-8-fluoro-16-[(1R)-1-hydroxyethyl]spiro[4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-13,1'-cyclopentane]-11,14,17,20-tetrone?
The canonical SMILES for (16S,19R)-19-benzyl-8-fluoro-16-[(1R)-1-hydroxyethyl]spiro[4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-13,1'-cyclopentane]-11,14,17,20-tetrone is C[C@@H](O)[C@@H]1NC(=O)C2(CCCC2)NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (16S,19R)-19-benzyl-8-fluoro-16-[(1R)-1-hydroxyethyl]spiro[4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-13,1'-cyclopentane]-11,14,17,20-tetrone?
The InChIKey is IVDLHHKMIICKMS-OXTYCOSGSA-N. The full InChI is InChI=1S/C31H36FN7O6/c1-19(40)26-29(43)34-24(15-20-7-3-2-4-8-20)28(42)33-17-22-18-39(38-37-22)13-14-45-25-10-9-21(32)16-23(25)27(41)36-31(30(44)35-26)11-5-6-12-31/h2-4,7-10,16,18-19,24,26,40H,5-6,11-15,17H2,1H3,(H,33,42)(H,34,43)(H,35,44)(H,36,41)/t19-,24-,26+/m1/s1.
What are the key properties of (16S,19R)-19-benzyl-8-fluoro-16-[(1R)-1-hydroxyethyl]spiro[4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-13,1'-cyclopentane]-11,14,17,20-tetrone?
(16S,19R)-19-benzyl-8-fluoro-16-[(1R)-1-hydroxyethyl]spiro[4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-13,1'-cyclopentane]-11,14,17,20-tetrone has a molecular weight of 621.67 g/mol, XLogP of 0.76, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,19R)-19-benzyl-8-fluoro-16-[(1R)-1-hydroxyethyl]spiro[4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-13,1'-cyclopentane]-11,14,17,20-tetrone is sourced from PubChem (CID 135092112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).