(9R)-18-(1,1-dioxothian-4-yl)-3,3,33-trifluoro-9-methyl-24-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one

C33H42F3N5O4S — CID 169313422

IUPAC(9R)-18-(1,1-dioxothian-4-yl)-3,3,33-trifluoro-9-methyl-24-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one
SMILESC[C@H]1Nc2ncnc3c2cc(C2CCS(=O)(=O)CC2)c(=O)n3CCCOCCCN2CCC(CC2)CC(F)(F)c2cccc1c2F
InChIInChI=1S/C33H42F3N5O4S/c1-22-25-5-2-6-28(29(25)34)33(35,36)20-23-7-13-40(14-8-23)11-3-15-45-16-4-12-41-31-27(30(39-22)37-21-38-31)19-26(32(41)42)24-9-17-46(43,44)18-10-24/h2,5-6,19,21-24H,3-4,7-18,20H2,1H3,(H,37,38,39)/t22-/m1/s1
InChIKeyKPASKNOZPCOQSN-JOCHJYFZSA-N
MW661.79 g/mol
LogP5.40
Rot. Bonds1

About (9R)-18-(1,1-dioxothian-4-yl)-3,3,33-trifluoro-9-methyl-24-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one

(9R)-18-(1,1-dioxothian-4-yl)-3,3,33-trifluoro-9-methyl-24-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one (PubChem CID 169313422) has the molecular formula C33H42F3N5O4S and a molecular weight of 661.79 g/mol. Its IUPAC name is (9R)-18-(1,1-dioxothian-4-yl)-3,3,33-trifluoro-9-methyl-24-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one.

Molecular Properties

Compound Name(9R)-18-(1,1-dioxothian-4-yl)-3,3,33-trifluoro-9-methyl-24-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one
PubChem CID169313422
Molecular FormulaC33H42F3N5O4S
Molecular Weight661.79 g/mol
Exact Mass661.29
IUPAC Name(9R)-18-(1,1-dioxothian-4-yl)-3,3,33-trifluoro-9-methyl-24-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one
SMILESC[C@H]1Nc2ncnc3c2cc(C2CCS(=O)(=O)CC2)c(=O)n3CCCOCCCN2CCC(CC2)CC(F)(F)c2cccc1c2F
InChIInChI=1S/C33H42F3N5O4S/c1-22-25-5-2-6-28(29(25)34)33(35,36)20-23-7-13-40(14-8-23)11-3-15-45-16-4-12-41-31-27(30(39-22)37-21-38-31)19-26(32(41)42)24-9-17-46(43,44)18-10-24/h2,5-6,19,21-24H,3-4,7-18,20H2,1H3,(H,37,38,39)/t22-/m1/s1
InChIKeyKPASKNOZPCOQSN-JOCHJYFZSA-N
XLogP5.40
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.79
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9R)-18-(1,1-dioxothian-4-yl)-3,3,33-trifluoro-9-methyl-24-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R)-18-(1,1-dioxothian-4-yl)-3,3,33-trifluoro-9-methyl-24-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one?
The IUPAC name of (9R)-18-(1,1-dioxothian-4-yl)-3,3,33-trifluoro-9-methyl-24-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one (CID 169313422) is (9R)-18-(1,1-dioxothian-4-yl)-3,3,33-trifluoro-9-methyl-24-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one.
What is the SMILES notation for (9R)-18-(1,1-dioxothian-4-yl)-3,3,33-trifluoro-9-methyl-24-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one?
The canonical SMILES for (9R)-18-(1,1-dioxothian-4-yl)-3,3,33-trifluoro-9-methyl-24-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one is C[C@H]1Nc2ncnc3c2cc(C2CCS(=O)(=O)CC2)c(=O)n3CCCOCCCN2CCC(CC2)CC(F)(F)c2cccc1c2F.
What is the InChIKey of (9R)-18-(1,1-dioxothian-4-yl)-3,3,33-trifluoro-9-methyl-24-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one?
The InChIKey is KPASKNOZPCOQSN-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H42F3N5O4S/c1-22-25-5-2-6-28(29(25)34)33(35,36)20-23-7-13-40(14-8-23)11-3-15-45-16-4-12-41-31-27(30(39-22)37-21-38-31)19-26(32(41)42)24-9-17-46(43,44)18-10-24/h2,5-6,19,21-24H,3-4,7-18,20H2,1H3,(H,37,38,39)/t22-/m1/s1.
What are the key properties of (9R)-18-(1,1-dioxothian-4-yl)-3,3,33-trifluoro-9-methyl-24-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one?
(9R)-18-(1,1-dioxothian-4-yl)-3,3,33-trifluoro-9-methyl-24-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one has a molecular weight of 661.79 g/mol, XLogP of 5.40, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-18-(1,1-dioxothian-4-yl)-3,3,33-trifluoro-9-methyl-24-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one is sourced from PubChem (CID 169313422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).