(7R,10R,11R,12E,21S,23R)-23-amino-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione;2,2,2-trifluoroacetate

C30H40F3N4O7S- — CID 162325490

IUPAC(7R,10R,11R,12E,21S,23R)-23-amino-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione;2,2,2-trifluoroacetate
SMILESCC1=C[C@@H](O)C[C@@H](N)Cc2nc(cs2)C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)/C=C\C(=O)NCC=C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H40N4O5S.C2HF3O2/c1-17(2)26-19(4)9-10-24(34)30-11-5-7-18(3)13-21(33)14-20(29)15-25-31-22(16-38-25)27(35)32-12-6-8-23(32)28(36)37-26;3-2(4,5)1(6)7/h5,7,9-10,13,16-17,19-21,23,26,33H,6,8,11-12,14-15,29H2,1-4H3,(H,30,34);(H,6,7)/p-1/b7-5?,10-9-,18-13?;/t19-,20-,21-,23-,26-;/m1./s1
InChIKeyZUQWCZMCNWIUAB-MAEXMHOQSA-M
MW657.73 g/mol
LogP2.06
Rot. Bonds1

About (7R,10R,11R,12E,21S,23R)-23-amino-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione;2,2,2-trifluoroacetate

(7R,10R,11R,12E,21S,23R)-23-amino-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione;2,2,2-trifluoroacetate (PubChem CID 162325490) has the molecular formula C30H40F3N4O7S- and a molecular weight of 657.73 g/mol. Its IUPAC name is (7R,10R,11R,12E,21S,23R)-23-amino-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(7R,10R,11R,12E,21S,23R)-23-amino-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione;2,2,2-trifluoroacetate
PubChem CID162325490
Molecular FormulaC30H40F3N4O7S-
Molecular Weight657.73 g/mol
Exact Mass657.26
IUPAC Name(7R,10R,11R,12E,21S,23R)-23-amino-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione;2,2,2-trifluoroacetate
SMILESCC1=C[C@@H](O)C[C@@H](N)Cc2nc(cs2)C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)/C=C\C(=O)NCC=C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H40N4O5S.C2HF3O2/c1-17(2)26-19(4)9-10-24(34)30-11-5-7-18(3)13-21(33)14-20(29)15-25-31-22(16-38-25)27(35)32-12-6-8-23(32)28(36)37-26;3-2(4,5)1(6)7/h5,7,9-10,13,16-17,19-21,23,26,33H,6,8,11-12,14-15,29H2,1-4H3,(H,30,34);(H,6,7)/p-1/b7-5?,10-9-,18-13?;/t19-,20-,21-,23-,26-;/m1./s1
InChIKeyZUQWCZMCNWIUAB-MAEXMHOQSA-M
XLogP2.06
TPSA174.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.73
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (7R,10R,11R,12E,21S,23R)-23-amino-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,10R,11R,12E,21S,23R)-23-amino-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione;2,2,2-trifluoroacetate?
The IUPAC name of (7R,10R,11R,12E,21S,23R)-23-amino-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione;2,2,2-trifluoroacetate (CID 162325490) is (7R,10R,11R,12E,21S,23R)-23-amino-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione;2,2,2-trifluoroacetate.
What is the SMILES notation for (7R,10R,11R,12E,21S,23R)-23-amino-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione;2,2,2-trifluoroacetate?
The canonical SMILES for (7R,10R,11R,12E,21S,23R)-23-amino-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione;2,2,2-trifluoroacetate is CC1=C[C@@H](O)C[C@@H](N)Cc2nc(cs2)C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)/C=C\C(=O)NCC=C1.O=C([O-])C(F)(F)F.
What is the InChIKey of (7R,10R,11R,12E,21S,23R)-23-amino-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione;2,2,2-trifluoroacetate?
The InChIKey is ZUQWCZMCNWIUAB-MAEXMHOQSA-M. The full InChI is InChI=1S/C28H40N4O5S.C2HF3O2/c1-17(2)26-19(4)9-10-24(34)30-11-5-7-18(3)13-21(33)14-20(29)15-25-31-22(16-38-25)27(35)32-12-6-8-23(32)28(36)37-26;3-2(4,5)1(6)7/h5,7,9-10,13,16-17,19-21,23,26,33H,6,8,11-12,14-15,29H2,1-4H3,(H,30,34);(H,6,7)/p-1/b7-5?,10-9-,18-13?;/t19-,20-,21-,23-,26-;/m1./s1.
What are the key properties of (7R,10R,11R,12E,21S,23R)-23-amino-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione;2,2,2-trifluoroacetate?
(7R,10R,11R,12E,21S,23R)-23-amino-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione;2,2,2-trifluoroacetate has a molecular weight of 657.73 g/mol, XLogP of 2.06, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,10R,11R,12E,21S,23R)-23-amino-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione;2,2,2-trifluoroacetate is sourced from PubChem (CID 162325490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).