(11R)-6-[2,6-bis(trideuteriomethyl)phenyl]-13-methylidene-11-(2-methylpropyl)-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide

C32H38N4O3S — CID 167579119

IUPAC(11R)-6-[2,6-bis(trideuteriomethyl)phenyl]-13-methylidene-11-(2-methylpropyl)-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=C)N(C1CC3(CC3)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C32H38N4O3S/c1-20(2)14-25-19-39-29-16-28(30-21(3)8-6-9-22(30)4)33-31(34-29)35-40(37,38)27-11-7-10-24(15-27)23(5)36(25)26-17-32(18-26)12-13-32/h6-11,15-16,20,25-26H,5,12-14,17-19H2,1-4H3,(H,33,34,35)/t25-/m1/s1/i3D3,4D3
InChIKeyLKCIMRBMMMZMKK-YGLIAGPGSA-N
MW564.78 g/mol
LogP6.58
Rot. Bonds6

About (11R)-6-[2,6-bis(trideuteriomethyl)phenyl]-13-methylidene-11-(2-methylpropyl)-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide

(11R)-6-[2,6-bis(trideuteriomethyl)phenyl]-13-methylidene-11-(2-methylpropyl)-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide (PubChem CID 167579119) has the molecular formula C32H38N4O3S and a molecular weight of 564.78 g/mol. Its IUPAC name is (11R)-6-[2,6-bis(trideuteriomethyl)phenyl]-13-methylidene-11-(2-methylpropyl)-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide.

Molecular Properties

Compound Name(11R)-6-[2,6-bis(trideuteriomethyl)phenyl]-13-methylidene-11-(2-methylpropyl)-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide
PubChem CID167579119
Molecular FormulaC32H38N4O3S
Molecular Weight564.78 g/mol
Exact Mass564.30
IUPAC Name(11R)-6-[2,6-bis(trideuteriomethyl)phenyl]-13-methylidene-11-(2-methylpropyl)-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=C)N(C1CC3(CC3)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C32H38N4O3S/c1-20(2)14-25-19-39-29-16-28(30-21(3)8-6-9-22(30)4)33-31(34-29)35-40(37,38)27-11-7-10-24(15-27)23(5)36(25)26-17-32(18-26)12-13-32/h6-11,15-16,20,25-26H,5,12-14,17-19H2,1-4H3,(H,33,34,35)/t25-/m1/s1/i3D3,4D3
InChIKeyLKCIMRBMMMZMKK-YGLIAGPGSA-N
XLogP6.58
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.78
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11R)-6-[2,6-bis(trideuteriomethyl)phenyl]-13-methylidene-11-(2-methylpropyl)-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-6-[2,6-bis(trideuteriomethyl)phenyl]-13-methylidene-11-(2-methylpropyl)-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide?
The IUPAC name of (11R)-6-[2,6-bis(trideuteriomethyl)phenyl]-13-methylidene-11-(2-methylpropyl)-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide (CID 167579119) is (11R)-6-[2,6-bis(trideuteriomethyl)phenyl]-13-methylidene-11-(2-methylpropyl)-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide.
What is the SMILES notation for (11R)-6-[2,6-bis(trideuteriomethyl)phenyl]-13-methylidene-11-(2-methylpropyl)-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide?
The canonical SMILES for (11R)-6-[2,6-bis(trideuteriomethyl)phenyl]-13-methylidene-11-(2-methylpropyl)-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=C)N(C1CC3(CC3)C1)[C@H](CC(C)C)CO2.
What is the InChIKey of (11R)-6-[2,6-bis(trideuteriomethyl)phenyl]-13-methylidene-11-(2-methylpropyl)-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide?
The InChIKey is LKCIMRBMMMZMKK-YGLIAGPGSA-N. The full InChI is InChI=1S/C32H38N4O3S/c1-20(2)14-25-19-39-29-16-28(30-21(3)8-6-9-22(30)4)33-31(34-29)35-40(37,38)27-11-7-10-24(15-27)23(5)36(25)26-17-32(18-26)12-13-32/h6-11,15-16,20,25-26H,5,12-14,17-19H2,1-4H3,(H,33,34,35)/t25-/m1/s1/i3D3,4D3.
What are the key properties of (11R)-6-[2,6-bis(trideuteriomethyl)phenyl]-13-methylidene-11-(2-methylpropyl)-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide?
(11R)-6-[2,6-bis(trideuteriomethyl)phenyl]-13-methylidene-11-(2-methylpropyl)-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide has a molecular weight of 564.78 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-[2,6-bis(trideuteriomethyl)phenyl]-13-methylidene-11-(2-methylpropyl)-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide is sourced from PubChem (CID 167579119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).