(7R,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-8-ethyl-3-methoxy-7-methyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one

C31H46F3N7O4Si — CID 174004837

IUPAC(7R,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-8-ethyl-3-methoxy-7-methyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
SMILESCCN1C(=O)N[C@@H](CC(O[Si](C)(C)C(C)(C)C)C(F)(F)F)CCCCCOc2nc(cn3ncnc23)-c2cc(ncc2OC)[C@H]1C
InChIInChI=1S/C31H46F3N7O4Si/c1-9-40-20(2)23-16-22(25(43-6)17-35-23)24-18-41-27(36-19-37-41)28(39-24)44-14-12-10-11-13-21(38-29(40)42)15-26(31(32,33)34)45-46(7,8)30(3,4)5/h16-21,26H,9-15H2,1-8H3,(H,38,42)/t20-,21-,26?/m1/s1
InChIKeyVJNGGQIGROPDBB-UNNWOSPESA-N
MW665.83 g/mol
LogP6.95
Rot. Bonds6

About (7R,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-8-ethyl-3-methoxy-7-methyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one

(7R,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-8-ethyl-3-methoxy-7-methyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one (PubChem CID 174004837) has the molecular formula C31H46F3N7O4Si and a molecular weight of 665.83 g/mol. Its IUPAC name is (7R,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-8-ethyl-3-methoxy-7-methyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one.

Molecular Properties

Compound Name(7R,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-8-ethyl-3-methoxy-7-methyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
PubChem CID174004837
Molecular FormulaC31H46F3N7O4Si
Molecular Weight665.83 g/mol
Exact Mass665.33
IUPAC Name(7R,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-8-ethyl-3-methoxy-7-methyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
SMILESCCN1C(=O)N[C@@H](CC(O[Si](C)(C)C(C)(C)C)C(F)(F)F)CCCCCOc2nc(cn3ncnc23)-c2cc(ncc2OC)[C@H]1C
InChIInChI=1S/C31H46F3N7O4Si/c1-9-40-20(2)23-16-22(25(43-6)17-35-23)24-18-41-27(36-19-37-41)28(39-24)44-14-12-10-11-13-21(38-29(40)42)15-26(31(32,33)34)45-46(7,8)30(3,4)5/h16-21,26H,9-15H2,1-8H3,(H,38,42)/t20-,21-,26?/m1/s1
InChIKeyVJNGGQIGROPDBB-UNNWOSPESA-N
XLogP6.95
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.83
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (7R,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-8-ethyl-3-methoxy-7-methyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-8-ethyl-3-methoxy-7-methyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one?
The IUPAC name of (7R,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-8-ethyl-3-methoxy-7-methyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one (CID 174004837) is (7R,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-8-ethyl-3-methoxy-7-methyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one.
What is the SMILES notation for (7R,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-8-ethyl-3-methoxy-7-methyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one?
The canonical SMILES for (7R,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-8-ethyl-3-methoxy-7-methyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one is CCN1C(=O)N[C@@H](CC(O[Si](C)(C)C(C)(C)C)C(F)(F)F)CCCCCOc2nc(cn3ncnc23)-c2cc(ncc2OC)[C@H]1C.
What is the InChIKey of (7R,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-8-ethyl-3-methoxy-7-methyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one?
The InChIKey is VJNGGQIGROPDBB-UNNWOSPESA-N. The full InChI is InChI=1S/C31H46F3N7O4Si/c1-9-40-20(2)23-16-22(25(43-6)17-35-23)24-18-41-27(36-19-37-41)28(39-24)44-14-12-10-11-13-21(38-29(40)42)15-26(31(32,33)34)45-46(7,8)30(3,4)5/h16-21,26H,9-15H2,1-8H3,(H,38,42)/t20-,21-,26?/m1/s1.
What are the key properties of (7R,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-8-ethyl-3-methoxy-7-methyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one?
(7R,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-8-ethyl-3-methoxy-7-methyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one has a molecular weight of 665.83 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-8-ethyl-3-methoxy-7-methyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one is sourced from PubChem (CID 174004837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).