[(6R,8Z)-12,12-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-10-yl] acetate

C27H25F6N5O6 — CID 169221883

IUPAC[(6R,8Z)-12,12-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-10-yl] acetate
SMILESCC(=O)OC1/C=C\C[C@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2[N+](=O)[O-])NC(C)(C)C1
InChIInChI=1S/C27H25F6N5O6/c1-15(39)43-17-10-7-11-25(27(31,32)33,42-14-16-8-5-4-6-9-16)23-37-36-22(44-23)20-19(38(40)41)12-18(26(28,29)30)21(34-20)35-24(2,3)13-17/h4-10,12,17H,11,13-14H2,1-3H3,(H,34,35)/b10-7-/t17?,25-/m1/s1
InChIKeyACORHSXDBWJMOT-NUVXCBIISA-N
MW629.51 g/mol
LogP6.51
Rot. Bonds5

About [(6R,8Z)-12,12-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-10-yl] acetate

[(6R,8Z)-12,12-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-10-yl] acetate (PubChem CID 169221883) has the molecular formula C27H25F6N5O6 and a molecular weight of 629.51 g/mol. Its IUPAC name is [(6R,8Z)-12,12-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-10-yl] acetate.

Molecular Properties

Compound Name[(6R,8Z)-12,12-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-10-yl] acetate
PubChem CID169221883
Molecular FormulaC27H25F6N5O6
Molecular Weight629.51 g/mol
Exact Mass629.17
IUPAC Name[(6R,8Z)-12,12-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-10-yl] acetate
SMILESCC(=O)OC1/C=C\C[C@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2[N+](=O)[O-])NC(C)(C)C1
InChIInChI=1S/C27H25F6N5O6/c1-15(39)43-17-10-7-11-25(27(31,32)33,42-14-16-8-5-4-6-9-16)23-37-36-22(44-23)20-19(38(40)41)12-18(26(28,29)30)21(34-20)35-24(2,3)13-17/h4-10,12,17H,11,13-14H2,1-3H3,(H,34,35)/b10-7-/t17?,25-/m1/s1
InChIKeyACORHSXDBWJMOT-NUVXCBIISA-N
XLogP6.51
TPSA142.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.51
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(6R,8Z)-12,12-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R,8Z)-12,12-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-10-yl] acetate?
The IUPAC name of [(6R,8Z)-12,12-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-10-yl] acetate (CID 169221883) is [(6R,8Z)-12,12-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-10-yl] acetate.
What is the SMILES notation for [(6R,8Z)-12,12-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-10-yl] acetate?
The canonical SMILES for [(6R,8Z)-12,12-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-10-yl] acetate is CC(=O)OC1/C=C\C[C@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2[N+](=O)[O-])NC(C)(C)C1.
What is the InChIKey of [(6R,8Z)-12,12-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-10-yl] acetate?
The InChIKey is ACORHSXDBWJMOT-NUVXCBIISA-N. The full InChI is InChI=1S/C27H25F6N5O6/c1-15(39)43-17-10-7-11-25(27(31,32)33,42-14-16-8-5-4-6-9-16)23-37-36-22(44-23)20-19(38(40)41)12-18(26(28,29)30)21(34-20)35-24(2,3)13-17/h4-10,12,17H,11,13-14H2,1-3H3,(H,34,35)/b10-7-/t17?,25-/m1/s1.
What are the key properties of [(6R,8Z)-12,12-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-10-yl] acetate?
[(6R,8Z)-12,12-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-10-yl] acetate has a molecular weight of 629.51 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8Z)-12,12-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-10-yl] acetate is sourced from PubChem (CID 169221883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).