(12R,15R,18S)-18-benzyl-6-fluoro-14,17-dimethyl-15-[(2-methylpropan-2-yl)oxymethyl]-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone

C42H60FN7O6 — CID 134353632

IUPAC(12R,15R,18S)-18-benzyl-6-fluoro-14,17-dimethyl-15-[(2-methylpropan-2-yl)oxymethyl]-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](COC(C)(C)C)N(C)C1=O
InChIInChI=1S/C42H60FN7O6/c1-29(2)23-34-40(53)49(7)36(28-56-42(3,4)5)41(54)48(6)35(24-30-17-13-12-14-18-30)39(52)44-21-15-10-8-9-11-16-22-50-26-32(46-47-50)27-55-37-25-31(43)19-20-33(37)38(51)45-34/h12-14,17-20,25-26,29,34-36H,8-11,15-16,21-24,27-28H2,1-7H3,(H,44,52)(H,45,51)/t34-,35+,36-/m1/s1
InChIKeyXFBAMKHUKAEPEU-ZTJXOPACSA-N
MW777.98 g/mol
LogP5.32
Rot. Bonds6

About (12R,15R,18S)-18-benzyl-6-fluoro-14,17-dimethyl-15-[(2-methylpropan-2-yl)oxymethyl]-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone

(12R,15R,18S)-18-benzyl-6-fluoro-14,17-dimethyl-15-[(2-methylpropan-2-yl)oxymethyl]-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone (PubChem CID 134353632) has the molecular formula C42H60FN7O6 and a molecular weight of 777.98 g/mol. Its IUPAC name is (12R,15R,18S)-18-benzyl-6-fluoro-14,17-dimethyl-15-[(2-methylpropan-2-yl)oxymethyl]-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone.

Molecular Properties

Compound Name(12R,15R,18S)-18-benzyl-6-fluoro-14,17-dimethyl-15-[(2-methylpropan-2-yl)oxymethyl]-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone
PubChem CID134353632
Molecular FormulaC42H60FN7O6
Molecular Weight777.98 g/mol
Exact Mass777.46
IUPAC Name(12R,15R,18S)-18-benzyl-6-fluoro-14,17-dimethyl-15-[(2-methylpropan-2-yl)oxymethyl]-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](COC(C)(C)C)N(C)C1=O
InChIInChI=1S/C42H60FN7O6/c1-29(2)23-34-40(53)49(7)36(28-56-42(3,4)5)41(54)48(6)35(24-30-17-13-12-14-18-30)39(52)44-21-15-10-8-9-11-16-22-50-26-32(46-47-50)27-55-37-25-31(43)19-20-33(37)38(51)45-34/h12-14,17-20,25-26,29,34-36H,8-11,15-16,21-24,27-28H2,1-7H3,(H,44,52)(H,45,51)/t34-,35+,36-/m1/s1
InChIKeyXFBAMKHUKAEPEU-ZTJXOPACSA-N
XLogP5.32
TPSA147.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.98
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (12R,15R,18S)-18-benzyl-6-fluoro-14,17-dimethyl-15-[(2-methylpropan-2-yl)oxymethyl]-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,15R,18S)-18-benzyl-6-fluoro-14,17-dimethyl-15-[(2-methylpropan-2-yl)oxymethyl]-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone?
The IUPAC name of (12R,15R,18S)-18-benzyl-6-fluoro-14,17-dimethyl-15-[(2-methylpropan-2-yl)oxymethyl]-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone (CID 134353632) is (12R,15R,18S)-18-benzyl-6-fluoro-14,17-dimethyl-15-[(2-methylpropan-2-yl)oxymethyl]-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone.
What is the SMILES notation for (12R,15R,18S)-18-benzyl-6-fluoro-14,17-dimethyl-15-[(2-methylpropan-2-yl)oxymethyl]-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone?
The canonical SMILES for (12R,15R,18S)-18-benzyl-6-fluoro-14,17-dimethyl-15-[(2-methylpropan-2-yl)oxymethyl]-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone is CC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](COC(C)(C)C)N(C)C1=O.
What is the InChIKey of (12R,15R,18S)-18-benzyl-6-fluoro-14,17-dimethyl-15-[(2-methylpropan-2-yl)oxymethyl]-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone?
The InChIKey is XFBAMKHUKAEPEU-ZTJXOPACSA-N. The full InChI is InChI=1S/C42H60FN7O6/c1-29(2)23-34-40(53)49(7)36(28-56-42(3,4)5)41(54)48(6)35(24-30-17-13-12-14-18-30)39(52)44-21-15-10-8-9-11-16-22-50-26-32(46-47-50)27-55-37-25-31(43)19-20-33(37)38(51)45-34/h12-14,17-20,25-26,29,34-36H,8-11,15-16,21-24,27-28H2,1-7H3,(H,44,52)(H,45,51)/t34-,35+,36-/m1/s1.
What are the key properties of (12R,15R,18S)-18-benzyl-6-fluoro-14,17-dimethyl-15-[(2-methylpropan-2-yl)oxymethyl]-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone?
(12R,15R,18S)-18-benzyl-6-fluoro-14,17-dimethyl-15-[(2-methylpropan-2-yl)oxymethyl]-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone has a molecular weight of 777.98 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,15R,18S)-18-benzyl-6-fluoro-14,17-dimethyl-15-[(2-methylpropan-2-yl)oxymethyl]-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone is sourced from PubChem (CID 134353632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).