(9R)-18-(1,1-dioxothian-4-yl)-3,3-difluoro-9-methyl-23-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

C33H43F2N5O4S — CID 169313412

IUPAC(9R)-18-(1,1-dioxothian-4-yl)-3,3-difluoro-9-methyl-23-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)n3CCOCCCCN2CCC(CC2)CC(F)(F)c2cccc1c2
InChIInChI=1S/C33H43F2N5O4S/c1-23-26-5-4-6-27(19-26)33(34,35)21-24-7-12-39(13-8-24)11-2-3-15-44-16-14-40-31-29(30(38-23)36-22-37-31)20-28(32(40)41)25-9-17-45(42,43)18-10-25/h4-6,19-20,22-25H,2-3,7-18,21H2,1H3,(H,36,37,38)/t23-/m1/s1
InChIKeyUWVXHSCHVMEVDS-HSZRJFAPSA-N
MW643.80 g/mol
LogP5.26
Rot. Bonds1

About (9R)-18-(1,1-dioxothian-4-yl)-3,3-difluoro-9-methyl-23-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-difluoro-9-methyl-23-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 169313412) has the molecular formula C33H43F2N5O4S and a molecular weight of 643.80 g/mol. Its IUPAC name is (9R)-18-(1,1-dioxothian-4-yl)-3,3-difluoro-9-methyl-23-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-difluoro-9-methyl-23-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 CID169313412
Molecular FormulaC33H43F2N5O4S
Molecular Weight643.80 g/mol
Exact Mass643.30
IUPAC Name(9R)-18-(1,1-dioxothian-4-yl)-3,3-difluoro-9-methyl-23-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)n3CCOCCCCN2CCC(CC2)CC(F)(F)c2cccc1c2
InChIInChI=1S/C33H43F2N5O4S/c1-23-26-5-4-6-27(19-26)33(34,35)21-24-7-12-39(13-8-24)11-2-3-15-44-16-14-40-31-29(30(38-23)36-22-37-31)20-28(32(40)41)25-9-17-45(42,43)18-10-25/h4-6,19-20,22-25H,2-3,7-18,21H2,1H3,(H,36,37,38)/t23-/m1/s1
InChIKeyUWVXHSCHVMEVDS-HSZRJFAPSA-N
XLogP5.26
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.80
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9R)-18-(1,1-dioxothian-4-yl)-3,3-difluoro-9-methyl-23-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-difluoro-9-methyl-23-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-difluoro-9-methyl-23-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 169313412) is (9R)-18-(1,1-dioxothian-4-yl)-3,3-difluoro-9-methyl-23-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-difluoro-9-methyl-23-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-difluoro-9-methyl-23-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)n3CCOCCCCN2CCC(CC2)CC(F)(F)c2cccc1c2.
What is the InChIKey of (9R)-18-(1,1-dioxothian-4-yl)-3,3-difluoro-9-methyl-23-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 UWVXHSCHVMEVDS-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H43F2N5O4S/c1-23-26-5-4-6-27(19-26)33(34,35)21-24-7-12-39(13-8-24)11-2-3-15-44-16-14-40-31-29(30(38-23)36-22-37-31)20-28(32(40)41)25-9-17-45(42,43)18-10-25/h4-6,19-20,22-25H,2-3,7-18,21H2,1H3,(H,36,37,38)/t23-/m1/s1.
What are the key properties of (9R)-18-(1,1-dioxothian-4-yl)-3,3-difluoro-9-methyl-23-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-difluoro-9-methyl-23-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 643.80 g/mol, XLogP of 5.26, 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-difluoro-9-methyl-23-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 169313412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).