(12R,19S,22S)-6-fluoro-21-methyl-12-(2-methylpropyl)-22-(pyridin-3-ylmethyl)-3-oxa-17-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone

C38H51FN8O5S — CID 134353796

IUPAC(12R,19S,22S)-6-fluoro-21-methyl-12-(2-methylpropyl)-22-(pyridin-3-ylmethyl)-3-oxa-17-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC(=O)[C@H](Cc2cccnc2)N(C)C(=O)[C@H]2CSCCN2C1=O
InChIInChI=1S/C38H51FN8O5S/c1-26(2)19-31-37(50)47-17-18-53-25-33(47)38(51)45(3)32(20-27-11-10-14-40-22-27)36(49)41-15-8-6-4-5-7-9-16-46-23-29(43-44-46)24-52-34-21-28(39)12-13-30(34)35(48)42-31/h10-14,21-23,26,31-33H,4-9,15-20,24-25H2,1-3H3,(H,41,49)(H,42,48)/t31-,32+,33-/m1/s1
InChIKeyLUHSKQKUJPIAOW-XKKJXBDVSA-N
MW750.94 g/mol
LogP4.02
Rot. Bonds4

About (12R,19S,22S)-6-fluoro-21-methyl-12-(2-methylpropyl)-22-(pyridin-3-ylmethyl)-3-oxa-17-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone

(12R,19S,22S)-6-fluoro-21-methyl-12-(2-methylpropyl)-22-(pyridin-3-ylmethyl)-3-oxa-17-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone (PubChem CID 134353796) has the molecular formula C38H51FN8O5S and a molecular weight of 750.94 g/mol. Its IUPAC name is (12R,19S,22S)-6-fluoro-21-methyl-12-(2-methylpropyl)-22-(pyridin-3-ylmethyl)-3-oxa-17-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone.

Molecular Properties

Compound Name(12R,19S,22S)-6-fluoro-21-methyl-12-(2-methylpropyl)-22-(pyridin-3-ylmethyl)-3-oxa-17-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone
PubChem CID134353796
Molecular FormulaC38H51FN8O5S
Molecular Weight750.94 g/mol
Exact Mass750.37
IUPAC Name(12R,19S,22S)-6-fluoro-21-methyl-12-(2-methylpropyl)-22-(pyridin-3-ylmethyl)-3-oxa-17-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC(=O)[C@H](Cc2cccnc2)N(C)C(=O)[C@H]2CSCCN2C1=O
InChIInChI=1S/C38H51FN8O5S/c1-26(2)19-31-37(50)47-17-18-53-25-33(47)38(51)45(3)32(20-27-11-10-14-40-22-27)36(49)41-15-8-6-4-5-7-9-16-46-23-29(43-44-46)24-52-34-21-28(39)12-13-30(34)35(48)42-31/h10-14,21-23,26,31-33H,4-9,15-20,24-25H2,1-3H3,(H,41,49)(H,42,48)/t31-,32+,33-/m1/s1
InChIKeyLUHSKQKUJPIAOW-XKKJXBDVSA-N
XLogP4.02
TPSA151.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.94
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (12R,19S,22S)-6-fluoro-21-methyl-12-(2-methylpropyl)-22-(pyridin-3-ylmethyl)-3-oxa-17-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,19S,22S)-6-fluoro-21-methyl-12-(2-methylpropyl)-22-(pyridin-3-ylmethyl)-3-oxa-17-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone?
The IUPAC name of (12R,19S,22S)-6-fluoro-21-methyl-12-(2-methylpropyl)-22-(pyridin-3-ylmethyl)-3-oxa-17-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone (CID 134353796) is (12R,19S,22S)-6-fluoro-21-methyl-12-(2-methylpropyl)-22-(pyridin-3-ylmethyl)-3-oxa-17-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone.
What is the SMILES notation for (12R,19S,22S)-6-fluoro-21-methyl-12-(2-methylpropyl)-22-(pyridin-3-ylmethyl)-3-oxa-17-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone?
The canonical SMILES for (12R,19S,22S)-6-fluoro-21-methyl-12-(2-methylpropyl)-22-(pyridin-3-ylmethyl)-3-oxa-17-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone is CC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC(=O)[C@H](Cc2cccnc2)N(C)C(=O)[C@H]2CSCCN2C1=O.
What is the InChIKey of (12R,19S,22S)-6-fluoro-21-methyl-12-(2-methylpropyl)-22-(pyridin-3-ylmethyl)-3-oxa-17-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone?
The InChIKey is LUHSKQKUJPIAOW-XKKJXBDVSA-N. The full InChI is InChI=1S/C38H51FN8O5S/c1-26(2)19-31-37(50)47-17-18-53-25-33(47)38(51)45(3)32(20-27-11-10-14-40-22-27)36(49)41-15-8-6-4-5-7-9-16-46-23-29(43-44-46)24-52-34-21-28(39)12-13-30(34)35(48)42-31/h10-14,21-23,26,31-33H,4-9,15-20,24-25H2,1-3H3,(H,41,49)(H,42,48)/t31-,32+,33-/m1/s1.
What are the key properties of (12R,19S,22S)-6-fluoro-21-methyl-12-(2-methylpropyl)-22-(pyridin-3-ylmethyl)-3-oxa-17-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone?
(12R,19S,22S)-6-fluoro-21-methyl-12-(2-methylpropyl)-22-(pyridin-3-ylmethyl)-3-oxa-17-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone has a molecular weight of 750.94 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,19S,22S)-6-fluoro-21-methyl-12-(2-methylpropyl)-22-(pyridin-3-ylmethyl)-3-oxa-17-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone is sourced from PubChem (CID 134353796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).